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

ID: ALA5285552

Chembl Id: CHEMBL5285552

Max Phase: Preclinical

Molecular Formula: C13H9BrN4OS2

Molecular Weight: 381.28

Names and Identifiers

Canonical SMILES:  Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)s1

Standard InChI:  InChI=1S/C13H9BrN4OS2/c1-7-17-18-13(20-7)16-12-15-11(19)10(21-12)6-8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16,18,19)/b10-6-

Standard InChI Key:  FGJSZSWCRGILQE-POHAHGRESA-N

Alternative Forms

1. Parent:

   

   ALA5285552

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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: 381.28

Molecular Weight (Monoisotopic): 379.9401

AlogP: 3.50

#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: 10.76

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.96

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