diethyl 2,2'-(propane-1,3-diylbis(azan-1-yl-1-ylidene))bis(4-amino-3-phenyl-2,3-dihydrothiazole-5-carboxylate)

ID: ALA2286517

Chembl Id: CHEMBL2286517

PubChem CID: 76309166

Max Phase: Preclinical

Molecular Formula: C27H30N6O4S2

Molecular Weight: 566.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\CCC/N=c2\sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N

Standard InChI:  InChI=1S/C27H30N6O4S2/c1-3-36-24(34)20-22(28)32(18-12-7-5-8-13-18)26(38-20)30-16-11-17-31-27-33(19-14-9-6-10-15-19)23(29)21(39-27)25(35)37-4-2/h5-10,12-15H,3-4,11,16-17,28-29H2,1-2H3/b30-26-,31-27-

Standard InChI Key:  BWRDDBNQYXUVJP-VUGPWPOLSA-N

Alternative Forms

1. Parent:

   

   ALA2286517

   Ethyl 4-amino-2-[3-[(4-amino-5-ethoxycarbonyl-3-phenyl-1,3-thiazol-2-ylidene)amino]propylimino]-3-phenyl-1,3-thiazole-5-carboxylate

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

Calculated Properties

Molecular Weight: 566.71

Molecular Weight (Monoisotopic): 566.1770

AlogP: 3.80

#Rotatable Bonds: 10

Polar Surface Area: 139.22

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.05

CX LogP: 5.05

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.72

References

1. Liu J, Liang Y, He H.  (2013)  Synthesis, characterization and herbicidal activity of new thiazoline derivatives,  24  (3): [10.1016/j.cclet.2013.01.036]

Source

Source(1):

• Scientific Literature