6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C23H19ClN2O3S2 — CID 28592417

IUPAC6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C23H19ClN2O3S2/c1-26-19-13-12-16(24)14-17(19)21(15-8-4-3-5-9-15)22(31(26,28)29)23(27)25-18-10-6-7-11-20(18)30-2/h3-14H,1-2H3,(H,25,27)
InChIKeyHOSPFJHLDSYLRE-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.24
Rot. Bonds4

About 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592417) has the molecular formula C23H19ClN2O3S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592417
Molecular FormulaC23H19ClN2O3S2
Molecular Weight471.00 g/mol
Exact Mass470.05
IUPAC Name6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O
InChIInChI=1S/C23H19ClN2O3S2/c1-26-19-13-12-16(24)14-17(19)21(15-8-4-3-5-9-15)22(31(26,28)29)23(27)25-18-10-6-7-11-20(18)30-2/h3-14H,1-2H3,(H,25,27)
InChIKeyHOSPFJHLDSYLRE-UHFFFAOYSA-N
XLogP5.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
6-chloro-N-(2,3-dimethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592388
N-(3-acetamidophenyl)-6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592421
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
6-chloro-1-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592416
6-chloro-1-methyl-N-(3-methylbutyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592413
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592572
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
6-chloro-1-ethyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592504

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592417) is 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CSc1ccccc1NC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O.
What is the InChIKey of 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is HOSPFJHLDSYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S2/c1-26-19-13-12-16(24)14-17(19)21(15-8-4-3-5-9-15)22(31(26,28)29)23(27)25-18-10-6-7-11-20(18)30-2/h3-14H,1-2H3,(H,25,27).
What are the key properties of 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-N-(2-methylsulfanylphenyl)-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).