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

C19H13ClN4O3S — CID 18565291

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

N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 18565291) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 18565291
• Molecular Formula: C19H13ClN4O3S
• Molecular Weight: 412.86 g/mol
• Exact Mass: 412.04
• IUPAC Name: N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
• InChI: InChI=1S/C19H13ClN4O3S/c1-11-17(18(25)21-14-6-3-5-13(20)9-14)28-19-22-16(10-23(11)19)12-4-2-7-15(8-12)24(26)27/h2-10H,1H3,(H,21,25)
• InChIKey: DBMBGCFKCGBFSU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.86
LogP ≤ 5	5.19
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-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 18565291) is N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12.

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

The InChIKey is DBMBGCFKCGBFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c1-11-17(18(25)21-14-6-3-5-13(20)9-14)28-19-22-16(10-23(11)19)12-4-2-7-15(8-12)24(26)27/h2-10H,1H3,(H,21,25).

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

N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 18565291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).