N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C32H32N2O2S — CID 46374274

About N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46374274) has the molecular formula C32H32N2O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46374274
• Molecular Formula: C32H32N2O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)NCCC3=CCCCC3)cc2)Sc2ccccc21
• InChI: InChI=1S/C32H32N2O2S/c1-23-9-5-6-12-27(23)22-34-28-13-7-8-14-29(28)37-30(32(34)36)21-25-15-17-26(18-16-25)31(35)33-20-19-24-10-3-2-4-11-24/h5-10,12-18,21H,2-4,11,19-20,22H2,1H3,(H,33,35)/b30-21+
• InChIKey: KCICFFFTOBCHEC-MWAVMZGNSA-N
• XLogP: 7.30
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
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 N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46374274) is N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1ccccc1CN1C(=O)/C(=C\c2ccc(C(=O)NCCC3=CCCCC3)cc2)Sc2ccccc21.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is KCICFFFTOBCHEC-MWAVMZGNSA-N. The full InChI is InChI=1S/C32H32N2O2S/c1-23-9-5-6-12-27(23)22-34-28-13-7-8-14-29(28)37-30(32(34)36)21-25-15-17-26(18-16-25)31(35)33-20-19-24-10-3-2-4-11-24/h5-10,12-18,21H,2-4,11,19-20,22H2,1H3,(H,33,35)/b30-21+.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 508.69 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[(E)-[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46374274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).