N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

C26H20N4O3S — CID 41348991

About N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide

N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 41348991) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 41348991
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: Cc1c(C(=O)NC(c2ccccc2)c2ccccc2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
• InChI: InChI=1S/C26H20N4O3S/c1-17-24(25(31)28-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)34-26-27-22(16-29(17)26)20-13-8-14-21(15-20)30(32)33/h2-16,23H,1H3,(H,28,31)
• InChIKey: IEODFZQFOKVOHL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 41348991) is N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

What is the SMILES notation for N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The canonical SMILES for N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)NC(c2ccccc2)c2ccccc2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12.

What is the InChIKey of N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is IEODFZQFOKVOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-17-24(25(31)28-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)34-26-27-22(16-29(17)26)20-13-8-14-21(15-20)30(32)33/h2-16,23H,1H3,(H,28,31).

What are the key properties of N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 41348991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).