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

C24H25ClN2O2S — CID 46250462

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NC3CCCCCC3)cc21
InChIInChI=1S/C24H25ClN2O2S/c1-27-20-14-17(23(28)26-18-9-4-2-3-5-10-18)12-13-21(20)30-22(24(27)29)15-16-8-6-7-11-19(16)25/h6-8,11-15,18H,2-5,9-10H2,1H3,(H,26,28)/b22-15-
InChIKeySSJABCWFNZLDTO-JCMHNJIXSA-N
MW441.00 g/mol
LogP5.90
Rot. Bonds3

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

(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250462) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46250462
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NC3CCCCCC3)cc21
InChIInChI=1S/C24H25ClN2O2S/c1-27-20-14-17(23(28)26-18-9-4-2-3-5-10-18)12-13-21(20)30-22(24(27)29)15-16-8-6-7-11-19(16)25/h6-8,11-15,18H,2-5,9-10H2,1H3,(H,26,28)/b22-15-
InChIKeySSJABCWFNZLDTO-JCMHNJIXSA-N
XLogP5.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250462) is (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NC3CCCCCC3)cc21.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is SSJABCWFNZLDTO-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-27-20-14-17(23(28)26-18-9-4-2-3-5-10-18)12-13-21(20)30-22(24(27)29)15-16-8-6-7-11-19(16)25/h6-8,11-15,18H,2-5,9-10H2,1H3,(H,26,28)/b22-15-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 441.00 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).