6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C17H13ClN2O4S — CID 53125423

IUPAC6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C17H13ClN2O4S/c1-23-15-5-4-12(8-16(15)24-2)20-10-13(9-19)25(21,22)17-6-3-11(18)7-14(17)20/h3-8,10H,1-2H3
InChIKeyARDRPXSDVHRVTK-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.65
Rot. Bonds3

About 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125423) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125423
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C17H13ClN2O4S/c1-23-15-5-4-12(8-16(15)24-2)20-10-13(9-19)25(21,22)17-6-3-11(18)7-14(17)20/h3-8,10H,1-2H3
InChIKeyARDRPXSDVHRVTK-UHFFFAOYSA-N
XLogP3.65
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125442
6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125419
4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125467
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 46297343
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
CID 53125295
8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125542
[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125669
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125423) is 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is COc1ccc(N2C=C(C#N)S(=O)(=O)c3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is ARDRPXSDVHRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-23-15-5-4-12(8-16(15)24-2)20-10-13(9-19)25(21,22)17-6-3-11(18)7-14(17)20/h3-8,10H,1-2H3.
What are the key properties of 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 376.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).