6-nitro-2-(((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl)thio)-4H-benzo[e][1,3]thiazin-4-one

ID: ALA5205643

PubChem CID: 168296208

Max Phase: Preclinical

Molecular Formula: C17H10ClN5O3S2

Molecular Weight: 431.89

Names and Identifiers

Canonical SMILES:  O=c1nc(SCc2cn(-c3ccc(Cl)cc3)nn2)sc2ccc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C17H10ClN5O3S2/c18-10-1-3-12(4-2-10)22-8-11(20-21-22)9-27-17-19-16(24)14-7-13(23(25)26)5-6-15(14)28-17/h1-8H,9H2

Standard InChI Key:  ZXCJDHVCFAHSCS-UHFFFAOYSA-N

Molfile:  

 
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    5.5086   -0.6742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7941    0.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  26   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5205643

   ---

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: 431.89

Molecular Weight (Monoisotopic): 430.9914

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 103.81

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -2.57

References

1. Sahoo SK, Ahmad MN, Kaul G, Nanduri S, Dasgupta A, Chopra S, Yaddanapudi VM..  (2022)  Synthesis and evaluation of triazole congeners of nitro-benzothiazinones potentially active against drug resistant Mycobacterium tuberculosis demonstrating bactericidal efficacy.,  13  (5.0): [PMID:35694687] [10.1039/d1md00387a]

Source

Source(1):

• Scientific Literature