3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide

C22H16N6O5S3 — CID 43953564

About 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide

3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 43953564) has the molecular formula C22H16N6O5S3 and a molecular weight of 540.61 g/mol. Its IUPAC name is 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 43953564
• Molecular Formula: C22H16N6O5S3
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.03
• IUPAC Name: 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
• InChI: InChI=1S/C22H16N6O5S3/c1-13-19(35-22-25-18(12-27(13)22)14-3-2-4-16(11-14)28(30)31)20(29)24-15-5-7-17(8-6-15)36(32,33)26-21-23-9-10-34-21/h2-12H,1H3,(H,23,26)(H,24,29)
• InChIKey: YVTYHUCYRRGXLP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 148.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 43953564) is 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide.

What is the SMILES notation for 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The canonical SMILES for 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12.

What is the InChIKey of 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is YVTYHUCYRRGXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O5S3/c1-13-19(35-22-25-18(12-27(13)22)14-3-2-4-16(11-14)28(30)31)20(29)24-15-5-7-17(8-6-15)36(32,33)26-21-23-9-10-34-21/h2-12H,1H3,(H,23,26)(H,24,29).

What are the key properties of 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide?

3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-(3-nitrophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 43953564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).