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

C24H28N2O4S — CID 46250339

IUPAC(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccccc1C)S2)OCC
InChIInChI=1S/C24H28N2O4S/c1-5-29-22(30-6-2)15-25-23(27)18-11-12-20-19(13-18)26(4)24(28)21(31-20)14-17-10-8-7-9-16(17)3/h7-14,22H,5-6,15H2,1-4H3,(H,25,27)/b21-14-
InChIKeyTWNUXWUCWOETMP-STZFKDTASA-N
MW440.57 g/mol
LogP4.23
Rot. Bonds8

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

(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250339) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250339
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccccc1C)S2)OCC
InChIInChI=1S/C24H28N2O4S/c1-5-29-22(30-6-2)15-25-23(27)18-11-12-20-19(13-18)26(4)24(28)21(31-20)14-17-10-8-7-9-16(17)3/h7-14,22H,5-6,15H2,1-4H3,(H,25,27)/b21-14-
InChIKeyTWNUXWUCWOETMP-STZFKDTASA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250350
ethyl 4-[[(2Z)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 46250338
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250352
(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
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
(2Z)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657148
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(2-fluorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250264
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250339) is (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is CCOC(CNC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccccc1C)S2)OCC.
What is the InChIKey of (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is TWNUXWUCWOETMP-STZFKDTASA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-29-22(30-6-2)15-25-23(27)18-11-12-20-19(13-18)26(4)24(28)21(31-20)14-17-10-8-7-9-16(17)3/h7-14,22H,5-6,15H2,1-4H3,(H,25,27)/b21-14-.
What are the key properties of (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).