(2S,2'S)-3,3'-(4,4'-(ethane-1,2-diyl)bis(4,1-phenylene))bis(2-(4-methoxyphenyl)thiazolidin-4-one)

Names and Identifiers

Canonical SMILES: COc1ccc([C@@H]2SCC(=O)N2c2ccc(CCc3ccc(N4C(=O)CS[C@H]4c4ccc(OC)cc4)cc3)cc2)cc1

Standard InChI: InChI=1S/C34H32N2O4S2/c1-39-29-17-9-25(10-18-29)33-35(31(37)21-41-33)27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)36-32(38)22-42-34(36)26-11-19-30(40-2)20-12-26/h5-20,33-34H,3-4,21-22H2,1-2H3/t33-,34-/m0/s1

Standard InChI Key: NGPDOJWNFHOUOH-HEVIKAOCSA-N

Molfile:

     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
   19.8019  -19.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3888  -20.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909  -21.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6059  -21.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0171  -20.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6127  -19.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716  -20.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8343  -20.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3172  -21.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0951  -21.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972  -20.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3207  -19.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0643  -22.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0718  -19.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6221  -18.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3738  -17.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5745  -17.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0239  -18.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2752  -19.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9337  -20.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383  -19.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9277  -19.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1127  -19.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100  -19.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1229  -20.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1555  -19.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928  -19.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020  -19.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6272  -19.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350  -20.3417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145  -20.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6455  -18.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6728  -21.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1298  -21.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3875  -22.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889  -22.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320  -22.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4714  -21.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4482  -23.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9067  -24.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3245  -16.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8734  -16.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  9 13  2  0
 12 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 28 32  2  0
 31 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 26  7  1  0
 36 39  1  0
 39 40  1  0
 17 41  1  0
 41 42  1  0
M  END

Alternative Forms

Parent:

ALA2268788
(2S)-2-(4-methoxyphenyl)-3-[4-[2-[4-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]ethyl]phenyl]-1,3-thiazolidin-4-one

Associated Targets(non-human)

Penicillium citrinum (522 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fusarium oxysporum (3998 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 596.77	Molecular Weight (Monoisotopic): 596.1803	AlogP: 7.05	#Rotatable Bonds: 9
Polar Surface Area: 59.08	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 6.61	CX LogD: 6.61
Aromatic Rings: 4	Heavy Atoms: 42	QED Weighted: 0.21	Np Likeness Score: -0.39

References

1. Siddiqui IR, Singh PK, Singh J, Singh J.. (2003) Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl., 51 (24): [PMID:14611172] [10.1021/jf0342324]

Source

Source(1):

Scientific Literature