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

C30H29N3O3S — CID 23773011

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

N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide (PubChem CID 23773011) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
• PubChem CID: 23773011
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
• SMILES: CCCC(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
• InChI: InChI=1S/C30H29N3O3S/c1-3-7-27(34)32(17-16-21-8-5-4-6-9-21)25-19-28(35)33(30(25)36)23-13-11-22(12-14-23)29-31-24-15-10-20(2)18-26(24)37-29/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3
• InChIKey: CLAUHKPQPKNKLE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.78
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-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide?

The IUPAC name of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide (CID 23773011) is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide.

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

The canonical SMILES for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide is CCCC(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O.

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

The InChIKey is CLAUHKPQPKNKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-3-7-27(34)32(17-16-21-8-5-4-6-9-21)25-19-28(35)33(30(25)36)23-13-11-22(12-14-23)29-31-24-15-10-20(2)18-26(24)37-29/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3.

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

N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 511.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 23773011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).