(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C23H23ClN2O2S — CID 92697092

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C23H23ClN2O2S/c1-14-6-2-5-9-18(14)25-22(27)16-10-11-20-19(12-16)26-23(28)21(29-20)13-15-7-3-4-8-17(15)24/h3-4,7-8,10-14,18H,2,5-6,9H2,1H3,(H,25,27)(H,26,28)/b21-13+/t14-,18-/m0/s1
InChIKeyQTYWUYGCZNNOMK-KVDYQGCPSA-N
MW426.97 g/mol
LogP5.73
Rot. Bonds3

About (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697092) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID92697092
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C23H23ClN2O2S/c1-14-6-2-5-9-18(14)25-22(27)16-10-11-20-19(12-16)26-23(28)21(29-20)13-15-7-3-4-8-17(15)24/h3-4,7-8,10-14,18H,2,5-6,9H2,1H3,(H,25,27)(H,26,28)/b21-13+/t14-,18-/m0/s1
InChIKeyQTYWUYGCZNNOMK-KVDYQGCPSA-N
XLogP5.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(2-fluorophenyl)methylidene]-N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373862
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697070
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697063
(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373944
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373958
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737
N-(2-methylcyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711889
(2Z)-2-benzylidene-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 46374321

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 92697092) is (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is QTYWUYGCZNNOMK-KVDYQGCPSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-14-6-2-5-9-18(14)25-22(27)16-10-11-20-19(12-16)26-23(28)21(29-20)13-15-7-3-4-8-17(15)24/h3-4,7-8,10-14,18H,2,5-6,9H2,1H3,(H,25,27)(H,26,28)/b21-13+/t14-,18-/m0/s1.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).