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

C31H29FN2O2S — CID 46249985

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

N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46249985) has the molecular formula C31H29FN2O2S and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46249985
• Molecular Formula: C31H29FN2O2S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: O=C(NCCC1=CCCCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C31H29FN2O2S/c32-26-11-5-4-10-25(26)21-34-27-12-6-7-13-28(27)37-29(31(34)36)20-23-14-16-24(17-15-23)30(35)33-19-18-22-8-2-1-3-9-22/h4-8,10-17,20H,1-3,9,18-19,21H2,(H,33,35)/b29-20-
• InChIKey: MNHOHTLOXAWQOW-BRPDVVIDSA-N
• XLogP: 7.13
• 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	512.65
LogP ≤ 5	7.13
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-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46249985) is N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is O=C(NCCC1=CCCCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.

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

The InChIKey is MNHOHTLOXAWQOW-BRPDVVIDSA-N. The full InChI is InChI=1S/C31H29FN2O2S/c32-26-11-5-4-10-25(26)21-34-27-12-6-7-13-28(27)37-29(31(34)36)20-23-14-16-24(17-15-23)30(35)33-19-18-22-8-2-1-3-9-22/h4-8,10-17,20H,1-3,9,18-19,21H2,(H,33,35)/b29-20-.

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

N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 512.65 g/mol, XLogP of 7.13, 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-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46249985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).