ethyl 4-amino-2-(2-chlorobenzylimino)-3-phenyl-2,3-dihydrothiazole-5-carboxylate

ID: ALA2286522

Chembl Id: CHEMBL2286522

PubChem CID: 76316402

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O2S

Molecular Weight: 387.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\Cc2ccccc2Cl)n(-c2ccccc2)c1N

Standard InChI:  InChI=1S/C19H18ClN3O2S/c1-2-25-18(24)16-17(21)23(14-9-4-3-5-10-14)19(26-16)22-12-13-8-6-7-11-15(13)20/h3-11H,2,12,21H2,1H3/b22-19-

Standard InChI Key:  BZMVPJJCMGJDSH-QOCHGBHMSA-N

Alternative Forms

1. Parent:

   

   ALA2286522

   Ethyl 4-amino-2-[(2-chlorophenyl)methylimino]-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: 387.89

Molecular Weight (Monoisotopic): 387.0808

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 69.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.09

CX LogP: 4.91

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.44

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