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

C26H23ClN2O2S — CID 46250207

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)cc1
InChIInChI=1S/C26H23ClN2O2S/c1-17-6-8-18(9-7-17)12-13-28-25(30)20-10-11-23-22(16-20)29(2)26(31)24(32-23)15-19-4-3-5-21(27)14-19/h3-11,14-16H,12-13H2,1-2H3,(H,28,30)/b24-15-
InChIKeyNFPUJWJYLJPAKR-IWIPYMOSSA-N
MW463.00 g/mol
LogP5.73
Rot. Bonds5

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

(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250207) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250207
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)cc1
InChIInChI=1S/C26H23ClN2O2S/c1-17-6-8-18(9-7-17)12-13-28-25(30)20-10-11-23-22(16-20)29(2)26(31)24(32-23)15-19-4-3-5-21(27)14-19/h3-11,14-16H,12-13H2,1-2H3,(H,28,30)/b24-15-
InChIKeyNFPUJWJYLJPAKR-IWIPYMOSSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.73
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

(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250396
(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250229
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250326
(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
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6086407
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide
CID 5048405
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250207) is (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(CCNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C/c2cccc(Cl)c2)S3)cc1.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is NFPUJWJYLJPAKR-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c1-17-6-8-18(9-7-17)12-13-28-25(30)20-10-11-23-22(16-20)29(2)26(31)24(32-23)15-19-4-3-5-21(27)14-19/h3-11,14-16H,12-13H2,1-2H3,(H,28,30)/b24-15-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 463.00 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).