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

C24H24N2O2S — CID 46374326

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

(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46374326) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374326
• Molecular Formula: C24H24N2O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.16
• IUPAC Name: (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: O=C1Nc2cc(C(=O)NCCC3=CCCCC3)ccc2S/C1=C\c1ccccc1
• InChI: InChI=1S/C24H24N2O2S/c27-23(25-14-13-17-7-3-1-4-8-17)19-11-12-21-20(16-19)26-24(28)22(29-21)15-18-9-5-2-6-10-18/h2,5-7,9-12,15-16H,1,3-4,8,13-14H2,(H,25,27)(H,26,28)/b22-15-
• InChIKey: XAENQVIEOWPTBZ-JCMHNJIXSA-N
• XLogP: 5.39
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46374326) is (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCC3=CCCCC3)ccc2S/C1=C\c1ccccc1.

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

The InChIKey is XAENQVIEOWPTBZ-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-23(25-14-13-17-7-3-1-4-8-17)19-11-12-21-20(16-19)26-24(28)22(29-21)15-18-9-5-2-6-10-18/h2,5-7,9-12,15-16H,1,3-4,8,13-14H2,(H,25,27)(H,26,28)/b22-15-.

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

(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).