(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C26H24N2O4S — CID 46250393

IUPAC(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2\Sc3ccc(C(=O)NCc4ccccc4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C26H24N2O4S/c1-28-20-15-19(25(29)27-16-17-7-5-4-6-8-17)10-12-23(20)33-24(26(28)30)14-18-9-11-21(31-2)22(13-18)32-3/h4-15H,16H2,1-3H3,(H,27,29)/b24-14-
InChIKeyVMXQACHMZOJFTG-OYKKKHCWSA-N
MW460.56 g/mol
LogP4.74
Rot. Bonds6

About (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250393) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250393
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(/C=C2\Sc3ccc(C(=O)NCc4ccccc4)cc3N(C)C2=O)cc1OC
InChIInChI=1S/C26H24N2O4S/c1-28-20-15-19(25(29)27-16-17-7-5-4-6-8-17)10-12-23(20)33-24(26(28)30)14-18-9-11-21(31-2)22(13-18)32-3/h4-15H,16H2,1-3H3,(H,27,29)/b24-14-
InChIKeyVMXQACHMZOJFTG-OYKKKHCWSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250396
(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-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657160
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2E)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250051
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148
6-(4-benzylpiperazine-1-carbonyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-1,4-benzothiazin-3-one
CID 4117738
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92697183
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250393) is (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)NCc4ccccc4)cc3N(C)C2=O)cc1OC.
What is the InChIKey of (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is VMXQACHMZOJFTG-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-28-20-15-19(25(29)27-16-17-7-5-4-6-8-17)10-12-23(20)33-24(26(28)30)14-18-9-11-21(31-2)22(13-18)32-3/h4-15H,16H2,1-3H3,(H,27,29)/b24-14-.
What are the key properties of (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).