N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide

C29H24FN3O3S — CID 23998767

About N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide

N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 23998767) has the molecular formula C29H24FN3O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide
• PubChem CID: 23998767
• Molecular Formula: C29H24FN3O3S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(Cc5ccc(F)cc5)C(=O)C5CC5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C29H24FN3O3S/c1-17-2-13-23-25(14-17)37-27(31-23)19-7-11-22(12-8-19)33-26(34)15-24(29(33)36)32(28(35)20-5-6-20)16-18-3-9-21(30)10-4-18/h2-4,7-14,20,24H,5-6,15-16H2,1H3
• InChIKey: VIFHEOHMTIXJBC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 23998767) is N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(Cc5ccc(F)cc5)C(=O)C5CC5)C4=O)cc3)sc2c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide?

The InChIKey is VIFHEOHMTIXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3S/c1-17-2-13-23-25(14-17)37-27(31-23)19-7-11-22(12-8-19)33-26(34)15-24(29(33)36)32(28(35)20-5-6-20)16-18-3-9-21(30)10-4-18/h2-4,7-14,20,24H,5-6,15-16H2,1H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide?

N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 513.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 23998767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).