1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C24H26BrN3OS — CID 23795975

About 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23795975) has the molecular formula C24H26BrN3OS and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
• PubChem CID: 23795975
• Molecular Formula: C24H26BrN3OS
• Molecular Weight: 484.46 g/mol
• Exact Mass: 483.10
• IUPAC Name: 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
• SMILES: Cc1cccc(C)c1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCCC1=O
• InChI: InChI=1S/C24H26BrN3OS/c1-17-6-3-7-18(2)23(17)26-24-28(15-5-14-27-13-4-8-22(27)29)21(16-30-24)19-9-11-20(25)12-10-19/h3,6-7,9-12,16H,4-5,8,13-15H2,1-2H3/b26-24-
• InChIKey: VYEHPDCKYTZHNW-LCUIJRPUSA-N
• XLogP: 5.84
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23795975) is 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is Cc1cccc(C)c1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCCC1=O.

What is the InChIKey of 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

The InChIKey is VYEHPDCKYTZHNW-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H26BrN3OS/c1-17-6-3-7-18(2)23(17)26-24-28(15-5-14-27-13-4-8-22(27)29)21(16-30-24)19-9-11-20(25)12-10-19/h3,6-7,9-12,16H,4-5,8,13-15H2,1-2H3/b26-24-.

What are the key properties of 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?

1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 484.46 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-bromophenyl)-2-(2,6-dimethylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23795975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).