(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(3-thienylmethylene)thiazolidin-4-one

ID: ALA5276444

Chembl Id: CHEMBL5276444

Max Phase: Preclinical

Molecular Formula: C11H8N4OS3

Molecular Weight: 308.41

Names and Identifiers

Canonical SMILES:  Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccsc3)S2)s1

Standard InChI:  InChI=1S/C11H8N4OS3/c1-6-14-15-11(18-6)13-10-12-9(16)8(19-10)4-7-2-3-17-5-7/h2-5H,1H3,(H,12,13,15,16)/b8-4-

Standard InChI Key:  VQOUOPBHCCXAIH-YWEYNIOJSA-N

Alternative Forms

1. Parent:

   

   ALA5276444

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.41

Molecular Weight (Monoisotopic): 307.9860

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 67.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -2.75

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature