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

C22H24N2O3S — CID 46250165

IUPAC(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1ccccc1OC)S2
InChIInChI=1S/C22H24N2O3S/c1-4-5-12-23-21(25)16-10-11-19-17(13-16)24(2)22(26)20(28-19)14-15-8-6-7-9-18(15)27-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)/b20-14+
InChIKeyLYRHIKWGYJLHSP-XSFVSMFZSA-N
MW396.51 g/mol
LogP4.33
Rot. Bonds6

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

(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250165) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250165
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1ccccc1OC)S2
InChIInChI=1S/C22H24N2O3S/c1-4-5-12-23-21(25)16-10-11-19-17(13-16)24(2)22(26)20(28-19)14-15-8-6-7-9-18(15)27-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)/b20-14+
InChIKeyLYRHIKWGYJLHSP-XSFVSMFZSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
CID 92657064
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657146
(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250229
(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250339
(2Z)-N-benzyl-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250393
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
(2Z)-N-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250396
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358

Frequently Asked Questions

What is the IUPAC name of (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250165) is (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCCCNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C\c1ccccc1OC)S2.
What is the InChIKey of (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is LYRHIKWGYJLHSP-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-5-12-23-21(25)16-10-11-19-17(13-16)24(2)22(26)20(28-19)14-15-8-6-7-9-18(15)27-3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)/b20-14+.
What are the key properties of (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).