(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

C22H17ClN2O2S2 — CID 46250478

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C22H17ClN2O2S2/c1-25-18-11-15(21(26)24-13-16-6-4-10-28-16)8-9-19(18)29-20(22(25)27)12-14-5-2-3-7-17(14)23/h2-12H,13H2,1H3,(H,24,26)/b20-12-
InChIKeyIHAPYUBCSBLESE-NDENLUEZSA-N
MW440.98 g/mol
LogP5.44
Rot. Bonds4

About (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 46250478) has the molecular formula C22H17ClN2O2S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID46250478
Molecular FormulaC22H17ClN2O2S2
Molecular Weight440.98 g/mol
Exact Mass440.04
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C22H17ClN2O2S2/c1-25-18-11-15(21(26)24-13-16-6-4-10-28-16)8-9-19(18)29-20(22(25)27)12-14-5-2-3-7-17(14)23/h2-12H,13H2,1H3,(H,24,26)/b20-12-
InChIKeyIHAPYUBCSBLESE-NDENLUEZSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.44
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)-2-benzylidene-N-[(2-chlorophenyl)methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250051
(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374358
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-benzothiazine-6-carboxamide
CID 5048405
(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
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250352
ethyl 1-[2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 4638893
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250148
(2E)-N-butyl-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250165
(2Z)-N-(2,2-diethoxyethyl)-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250339

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 46250478) is (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccs3)cc21.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is IHAPYUBCSBLESE-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17ClN2O2S2/c1-25-18-11-15(21(26)24-13-16-6-4-10-28-16)8-9-19(18)29-20(22(25)27)12-14-5-2-3-7-17(14)23/h2-12H,13H2,1H3,(H,24,26)/b20-12-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).