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

C24H20N2O3S — CID 6262415

IUPAC(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-19-10-7-16(8-11-19)13-22-24(28)26-20-14-18(9-12-21(20)30-22)23(27)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,27)(H,26,28)/b22-13+
InChIKeyQHYPNRACFJVYHB-LPYMAVHISA-N
MW416.50 g/mol
LogP4.71
Rot. Bonds5

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

(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6262415) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6262415
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-19-10-7-16(8-11-19)13-22-24(28)26-20-14-18(9-12-21(20)30-22)23(27)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,27)(H,26,28)/b22-13+
InChIKeyQHYPNRACFJVYHB-LPYMAVHISA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697023
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373799
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
2-[(3,4-dimethoxyphenyl)methylidene]-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4155226
2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(oxolan-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 5068904
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4227377
(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)-2-[(3-methoxyphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
CID 92697041
N-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6262415) is (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccc4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is QHYPNRACFJVYHB-LPYMAVHISA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-29-19-10-7-16(8-11-19)13-22-24(28)26-20-14-18(9-12-21(20)30-22)23(27)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,27)(H,26,28)/b22-13+.
What are the key properties of (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6262415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).