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

ID: ALA5275883

Chembl Id: CHEMBL5275883

Max Phase: Preclinical

Molecular Formula: C16H16N4OS2

Molecular Weight: 344.47

Names and Identifiers

Canonical SMILES:  CCCc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1

Standard InChI:  InChI=1S/C16H16N4OS2/c1-3-4-11-5-7-12(8-6-11)9-13-14(21)17-15(23-13)18-16-20-19-10(2)22-16/h5-9H,3-4H2,1-2H3,(H,17,18,20,21)/b13-9-

Standard InChI Key:  YKNCJERKGJVFOO-LCYFTJDESA-N

Alternative Forms

1. Parent:

   

   ALA5275883

   ---

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: 344.47

Molecular Weight (Monoisotopic): 344.0766

AlogP: 3.69

#Rotatable Bonds: 4

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: 10.61

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.68

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