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

ID: ALA2286753

Chembl Id: CHEMBL2286753

PubChem CID: 76323764

Max Phase: Preclinical

Molecular Formula: C18H25N3O2S

Molecular Weight: 347.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/N=c1\sc(C(=O)OCC)c(N)n1-c1ccccc1

Standard InChI:  InChI=1S/C18H25N3O2S/c1-3-5-6-10-13-20-18-21(14-11-8-7-9-12-14)16(19)15(24-18)17(22)23-4-2/h7-9,11-12H,3-6,10,13,19H2,1-2H3/b20-18-

Standard InChI Key:  VMQZUIDACRWQRX-ZZEZOPTASA-N

Alternative Forms

1. Parent:

   

   ALA2286753

   Ethyl 4-amino-2-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: 347.48

Molecular Weight (Monoisotopic): 347.1667

AlogP: 3.78

#Rotatable Bonds: 8

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: 6.78

CX LogP: 4.79

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.02

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