N'-(2-Chlorobenzylidene)-4-hydroxy-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxide

ID: ALA475187

Chembl Id: CHEMBL475187

PubChem CID: 54729980

Max Phase: Preclinical

Molecular Formula: C16H12ClN3O4S

Molecular Weight: 377.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccccc1Cl)C1=C(O)c2ccccc2S(=O)(=O)N1

Standard InChI:  InChI=1S/C16H12ClN3O4S/c17-12-7-3-1-5-10(12)9-18-19-16(22)14-15(21)11-6-2-4-8-13(11)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+

Standard InChI Key:  JQIVJGPUSFKZLC-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA475187

   N-[(E)-(2-chlorophenyl)methylideneamino]-4-hydroxy-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.81

Molecular Weight (Monoisotopic): 377.0237

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 107.86

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.89

CX Basic pKa: 0.37

CX LogP: 1.89

CX LogD: -0.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.49

References

1. Zia-ur-Rehman M, Choudary JA, Elsegood MR, Siddiqui HL, Khan KM..  (2009)  A facile synthesis of novel biologically active 4-hydroxy-N'-(benzylidene)-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxides.,  44  (3): [PMID:18804313] [10.1016/j.ejmech.2008.08.002]

Source

Source(1):

• Scientific Literature