(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H22N2O3S — CID 46373799

IUPAC(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)N(C)Cc4ccccc4)cc3NC2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-27(16-18-6-4-3-5-7-18)25(29)19-10-13-22-21(15-19)26-24(28)23(31-22)14-17-8-11-20(30-2)12-9-17/h3-15H,16H2,1-2H3,(H,26,28)/b23-14+
InChIKeyRKMFNDYVCDXXBK-OEAKJJBVSA-N
MW430.53 g/mol
LogP5.05
Rot. Bonds5

About (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373799) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373799
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)N(C)Cc4ccccc4)cc3NC2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-27(16-18-6-4-3-5-7-18)25(29)19-10-13-22-21(15-19)26-24(28)23(31-22)14-17-8-11-20(30-2)12-9-17/h3-15H,16H2,1-2H3,(H,26,28)/b23-14+
InChIKeyRKMFNDYVCDXXBK-OEAKJJBVSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4227377
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
methyl (2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 6242783
N-[2-(dimethylamino)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 171149937
(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697020
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
6-(4-benzylpiperidine-1-carbonyl)-2-[(3,4-dimethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4155224
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373799) is (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)N(C)Cc4ccccc4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is RKMFNDYVCDXXBK-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-27(16-18-6-4-3-5-7-18)25(29)19-10-13-22-21(15-19)26-24(28)23(31-22)14-17-8-11-20(30-2)12-9-17/h3-15H,16H2,1-2H3,(H,26,28)/b23-14+.
What are the key properties of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).