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

ID: ALA5285214

Chembl Id: CHEMBL5285214

Max Phase: Preclinical

Molecular Formula: C11H7BrN4OS2

Molecular Weight: 355.24

Names and Identifiers

Canonical SMILES:  O=C1CS/C(=N/c2nnc(-c3ccc(Br)cc3)s2)N1

Standard InChI:  InChI=1S/C11H7BrN4OS2/c12-7-3-1-6(2-4-7)9-15-16-11(19-9)14-10-13-8(17)5-18-10/h1-4H,5H2,(H,13,14,16,17)

Standard InChI Key:  KNZIGRJAQRCCSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285214

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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: 355.24

Molecular Weight (Monoisotopic): 353.9245

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 67.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.52

CX Basic pKa:

CX LogP: 3.04

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -1.54

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