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

ID: ALA5273595

Chembl Id: CHEMBL5273595

Max Phase: Preclinical

Molecular Formula: C15H12N4OS2

Molecular Weight: 328.42

Names and Identifiers

Canonical SMILES:  Cc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1

Standard InChI:  InChI=1S/C15H12N4OS2/c1-10-18-19-15(21-10)17-14-16-13(20)12(22-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17,19,20)/b8-5+,12-9-

Standard InChI Key:  QXOFUBBGDWTZJX-VQDMZCOGSA-N

Alternative Forms

1. Parent:

   

   ALA5273595

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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: 328.42

Molecular Weight (Monoisotopic): 328.0453

AlogP: 3.29

#Rotatable Bonds: 3

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: 10.62

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -1.43

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