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

C31H33N3O2S — CID 6002656

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 6002656) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 6002656
• Molecular Formula: C31H33N3O2S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: CCN1CCCC1CNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1
• InChI: InChI=1S/C31H33N3O2S/c1-3-33-17-7-10-26(33)20-32-30(35)25-15-13-23(14-16-25)19-29-31(36)34(21-24-9-6-8-22(2)18-24)27-11-4-5-12-28(27)37-29/h4-6,8-9,11-16,18-19,26H,3,7,10,17,20-21H2,1-2H3,(H,32,35)/b29-19+
• InChIKey: UTDVJYZONKWYOK-VUTHCHCSSA-N
• XLogP: 5.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 6002656) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

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

The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is CCN1CCCC1CNC(=O)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(C)c3)C2=O)cc1.

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

The InChIKey is UTDVJYZONKWYOK-VUTHCHCSSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-3-33-17-7-10-26(33)20-32-30(35)25-15-13-23(14-16-25)19-29-31(36)34(21-24-9-6-8-22(2)18-24)27-11-4-5-12-28(27)37-29/h4-6,8-9,11-16,18-19,26H,3,7,10,17,20-21H2,1-2H3,(H,32,35)/b29-19+.

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 511.69 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 6002656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).