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

C30H28ClN3O3S — CID 23887079

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

N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide (PubChem CID 23887079) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide
• PubChem CID: 23887079
• Molecular Formula: C30H28ClN3O3S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide
• SMILES: CCCC(=O)N(CCc1cccc(Cl)c1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
• InChI: InChI=1S/C30H28ClN3O3S/c1-3-5-27(35)33(15-14-20-6-4-7-22(31)17-20)25-18-28(36)34(30(25)37)23-11-9-21(10-12-23)29-32-24-13-8-19(2)16-26(24)38-29/h4,6-13,16-17,25H,3,5,14-15,18H2,1-2H3
• InChIKey: OBLQOMWFXXOVNH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	6.43
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-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide?

The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide (CID 23887079) is N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide.

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

The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide is CCCC(=O)N(CCc1cccc(Cl)c1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O.

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

The InChIKey is OBLQOMWFXXOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-3-5-27(35)33(15-14-20-6-4-7-22(31)17-20)25-18-28(36)34(30(25)37)23-11-9-21(10-12-23)29-32-24-13-8-19(2)16-26(24)38-29/h4,6-13,16-17,25H,3,5,14-15,18H2,1-2H3.

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

N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide has a molecular weight of 546.09 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)ethyl]-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 23887079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).