N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H26N2O3S — CID 4227377

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4227377) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 4227377
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(C=C2Sc3ccc(C(=O)NCCC4=CCCCC4)cc3NC2=O)cc1
• InChI: InChI=1S/C25H26N2O3S/c1-30-20-10-7-18(8-11-20)15-23-25(29)27-21-16-19(9-12-22(21)31-23)24(28)26-14-13-17-5-3-2-4-6-17/h5,7-12,15-16H,2-4,6,13-14H2,1H3,(H,26,28)(H,27,29)
• InChIKey: NUBSEUYXPRQAGU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4227377) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(C=C2Sc3ccc(C(=O)NCCC4=CCCCC4)cc3NC2=O)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is NUBSEUYXPRQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-30-20-10-7-18(8-11-20)15-23-25(29)27-21-16-19(9-12-22(21)31-23)24(28)26-14-13-17-5-3-2-4-6-17/h5,7-12,15-16H,2-4,6,13-14H2,1H3,(H,26,28)(H,27,29).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4227377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).