2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C34H28ClN3O3S — CID 23998800

About 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 23998800) has the molecular formula C34H28ClN3O3S and a molecular weight of 594.14 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 23998800
• Molecular Formula: C34H28ClN3O3S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
• InChI: InChI=1S/C34H28ClN3O3S/c1-21-3-6-24(7-4-21)20-37(31(39)18-23-8-12-26(35)13-9-23)29-19-32(40)38(34(29)41)27-14-10-25(11-15-27)33-36-28-16-5-22(2)17-30(28)42-33/h3-17,29H,18-20H2,1-2H3
• InChIKey: PYKVQTZFUMHVHI-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	7.14
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 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 23998800) is 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1.

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

The InChIKey is PYKVQTZFUMHVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O3S/c1-21-3-6-24(7-4-21)20-37(31(39)18-23-8-12-26(35)13-9-23)29-19-32(40)38(34(29)41)27-14-10-25(11-15-27)33-36-28-16-5-22(2)17-30(28)42-33/h3-17,29H,18-20H2,1-2H3.

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

2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 594.14 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 23998800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).