(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C24H19ClN2O2S — CID 46250051

IUPAC(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)NCc3ccccc3Cl)cc21
InChIInChI=1S/C24H19ClN2O2S/c1-27-20-14-17(23(28)26-15-18-9-5-6-10-19(18)25)11-12-21(20)30-22(24(27)29)13-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,28)/b22-13+
InChIKeyVZLOBUZWTSACDQ-LPYMAVHISA-N
MW434.95 g/mol
LogP5.38
Rot. Bonds4

About (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250051) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250051
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)NCc3ccccc3Cl)cc21
InChIInChI=1S/C24H19ClN2O2S/c1-27-20-14-17(23(28)26-15-18-9-5-6-10-19(18)25)11-12-21(20)30-22(24(27)29)13-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,28)/b22-13+
InChIKeyVZLOBUZWTSACDQ-LPYMAVHISA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[(2-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6014074
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250229
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657103
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657102

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250051) is (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)NCc3ccccc3Cl)cc21.
What is the InChIKey of (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is VZLOBUZWTSACDQ-LPYMAVHISA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-27-20-14-17(23(28)26-15-18-9-5-6-10-19(18)25)11-12-21(20)30-22(24(27)29)13-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,26,28)/b22-13+.
What are the key properties of (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).