diethyl 2,2'-(hexane-1,6-diylbis(azan-1-yl-1-ylidene))bis(4-amino-3-phenyl-2,3-dihydrothiazole-5-carboxylate)

ID: ALA2286516

Chembl Id: CHEMBL2286516

PubChem CID: 76323744

Max Phase: Preclinical

Molecular Formula: C30H36N6O4S2

Molecular Weight: 608.79

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H36N6O4S2/c1-3-39-27(37)23-25(31)35(21-15-9-7-10-16-21)29(41-23)33-19-13-5-6-14-20-34-30-36(22-17-11-8-12-18-22)26(32)24(42-30)28(38)40-4-2/h7-12,15-18H,3-6,13-14,19-20,31-32H2,1-2H3/b33-29-,34-30+

Standard InChI Key:  ZVNQYERZXLTRFP-HKQZHLORSA-N

Alternative Forms

1. Parent:

   

   ALA2286516

   Ethyl 4-amino-2-[6-[(4-amino-5-ethoxycarbonyl-3-phenyl-1,3-thiazol-2-ylidene)amino]hexylimino]-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: 608.79

Molecular Weight (Monoisotopic): 608.2239

AlogP: 4.97

#Rotatable Bonds: 13

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: 7.09

CX LogP: 6.46

CX LogD: 6.27

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.62

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