2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C24H25ClN2O2S — CID 92657290

IUPAC2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C24H25ClN2O2S/c1-16-7-2-3-10-19(16)26-23(28)15-27-20-11-4-5-12-21(20)30-22(24(27)29)14-17-8-6-9-18(25)13-17/h4-6,8-9,11-14,16,19H,2-3,7,10,15H2,1H3,(H,26,28)/b22-14+/t16-,19+/m0/s1
InChIKeyHFNVOTMVWFZCSF-INJKSQGZSA-N
MW441.00 g/mol
LogP5.51
Rot. Bonds4

About 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 92657290) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID92657290
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21
InChIInChI=1S/C24H25ClN2O2S/c1-16-7-2-3-10-19(16)26-23(28)15-27-20-11-4-5-12-21(20)30-22(24(27)29)14-17-8-6-9-18(25)13-17/h4-6,8-9,11-14,16,19H,2-3,7,10,15H2,1H3,(H,26,28)/b22-14+/t16-,19+/m0/s1
InChIKeyHFNVOTMVWFZCSF-INJKSQGZSA-N
XLogP5.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250941
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-methylacetamide
CID 46250856
2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(1-phenylethyl)acetamide
CID 156601403
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 46250858
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
N-[2-[butyl(methyl)amino]ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372678
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4133898
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697070
N-butan-2-yl-2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 156601400

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 92657290) is 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is HFNVOTMVWFZCSF-INJKSQGZSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-16-7-2-3-10-19(16)26-23(28)15-27-20-11-4-5-12-21(20)30-22(24(27)29)14-17-8-6-9-18(25)13-17/h4-6,8-9,11-14,16,19H,2-3,7,10,15H2,1H3,(H,26,28)/b22-14+/t16-,19+/m0/s1.
What are the key properties of 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 441.00 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 92657290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).