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

C32H32N2O2S — CID 3467041

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

2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3467041) has the molecular formula C32H32N2O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 3467041
• Molecular Formula: C32H32N2O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NCCC4=CCCCC4)cc32)c1
• InChI: InChI=1S/C32H32N2O2S/c1-23-9-8-14-26(19-23)22-34-28-21-27(31(35)33-18-17-24-10-4-2-5-11-24)15-16-29(28)37-30(32(34)36)20-25-12-6-3-7-13-25/h3,6-10,12-16,19-21H,2,4-5,11,17-18,22H2,1H3,(H,33,35)
• InChIKey: JBFZVZOWSWGGOF-UHFFFAOYSA-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 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3467041) is 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NCCC4=CCCCC4)cc32)c1.

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

The InChIKey is JBFZVZOWSWGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2S/c1-23-9-8-14-26(19-23)22-34-28-21-27(31(35)33-18-17-24-10-4-2-5-11-24)15-16-29(28)37-30(32(34)36)20-25-12-6-3-7-13-25/h3,6-10,12-16,19-21H,2,4-5,11,17-18,22H2,1H3,(H,33,35).

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

2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide 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 2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3467041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).