2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide

C25H22ClN3O4S2 — CID 5048405

IUPAC2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)C(=Cc2ccccc2Cl)Sc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C25H22ClN3O4S2/c1-29-21-14-18(24(30)28-13-12-16-6-9-19(10-7-16)35(27,32)33)8-11-22(21)34-23(25(29)31)15-17-4-2-3-5-20(17)26/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H2,27,32,33)
InChIKeyBGFGPFSHUOVGMC-UHFFFAOYSA-N
MW528.06 g/mol
LogP4.07
Rot. Bonds6

About 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide

2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide (PubChem CID 5048405) has the molecular formula C25H22ClN3O4S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide
PubChem CID5048405
Molecular FormulaC25H22ClN3O4S2
Molecular Weight528.06 g/mol
Exact Mass527.07
IUPAC Name2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)C(=Cc2ccccc2Cl)Sc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C25H22ClN3O4S2/c1-29-21-14-18(24(30)28-13-12-16-6-9-19(10-7-16)35(27,32)33)8-11-22(21)34-23(25(29)31)15-17-4-2-3-5-20(17)26/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H2,27,32,33)
InChIKeyBGFGPFSHUOVGMC-UHFFFAOYSA-N
XLogP4.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250396
(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250051
(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657146
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92906948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide (CID 5048405) is 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide is CN1C(=O)C(=Cc2ccccc2Cl)Sc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21.
What is the InChIKey of 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide?
The InChIKey is BGFGPFSHUOVGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2/c1-29-21-14-18(24(30)28-13-12-16-6-9-19(10-7-16)35(27,32)33)8-11-22(21)34-23(25(29)31)15-17-4-2-3-5-20(17)26/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H2,27,32,33).
What are the key properties of 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide?
2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 528.06 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).