N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C21H18N4OS2 — CID 46667849

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 46667849) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
• PubChem CID: 46667849
• Molecular Formula: C21H18N4OS2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.09
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3c[nH]c(=S)n3-c3ccccc3)n2)cc1C
• InChI: InChI=1S/C21H18N4OS2/c1-13-8-9-15(10-14(13)2)17-12-28-20(23-17)24-19(26)18-11-22-21(27)25(18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: XHOCWVLHWVJXOG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?

The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 46667849) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3c[nH]c(=S)n3-c3ccccc3)n2)cc1C.

What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?

The InChIKey is XHOCWVLHWVJXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-8-9-15(10-14(13)2)17-12-28-20(23-17)24-19(26)18-11-22-21(27)25(18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,22,27)(H,23,24,26).

What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 406.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 46667849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).