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

ID: ALA5278348

Chembl Id: CHEMBL5278348

Max Phase: Preclinical

Molecular Formula: C12H10N4O2S2

Molecular Weight: 306.37

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1

Standard InChI:  InChI=1S/C12H10N4O2S2/c1-18-8-4-2-7(3-5-8)10-15-16-12(20-10)14-11-13-9(17)6-19-11/h2-5H,6H2,1H3,(H,13,14,16,17)

Standard InChI Key:  LWFGVNBGXCJVOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278348

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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: 306.37

Molecular Weight (Monoisotopic): 306.0245

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 76.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.52

CX Basic pKa:

CX LogP: 2.11

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -1.33

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