5-(2-chloroethyl)-5-methyl-2-(3-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)thiazol-4(5H)-one

ID: ALA2287196

Chembl Id: CHEMBL2287196

PubChem CID: 76323800

Max Phase: Preclinical

Molecular Formula: C15H17ClN2O2S

Molecular Weight: 324.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1COc2ccccc2N1C1=NC(=O)C(C)(CCCl)S1

Standard InChI:  InChI=1S/C15H17ClN2O2S/c1-10-9-20-12-6-4-3-5-11(12)18(10)14-17-13(19)15(2,21-14)7-8-16/h3-6,10H,7-9H2,1-2H3

Standard InChI Key:  DQUBQYVVQFVTDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287196

   5-(2-Chloroethyl)-5-methyl-2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1,3-thiazol-4-one

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: 324.83

Molecular Weight (Monoisotopic): 324.0699

AlogP: 3.29

#Rotatable Bonds: 2

Polar Surface Area: 41.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.22

References

1. SUZUKI M, MORITA K, YUKIOKA H, MIKI N, MIZUTANI A.  (2003)  Synthesis and Herbicidal Activity of 4-Thiazolone Derivatives and Their Effect on Plant Secretory Pathway,  28  (1): [10.1584/jpestics.28.37]

Source

Source(1):

• Scientific Literature