N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C21H18N4O3S2 — CID 112814261

About N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 112814261) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 112814261
• Molecular Formula: C21H18N4O3S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.08
• IUPAC Name: N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• SMILES: CC(=O)c1sc(NC(=O)c2ccc(CSc3nccn3C)o2)nc1-c1ccccc1
• InChI: InChI=1S/C21H18N4O3S2/c1-13(26)18-17(14-6-4-3-5-7-14)23-20(30-18)24-19(27)16-9-8-15(28-16)12-29-21-22-10-11-25(21)2/h3-11H,12H2,1-2H3,(H,23,24,27)
• InChIKey: WCCRBJVUJLHIFC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 112814261) is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

What is the SMILES notation for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The canonical SMILES for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is CC(=O)c1sc(NC(=O)c2ccc(CSc3nccn3C)o2)nc1-c1ccccc1.

What is the InChIKey of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The InChIKey is WCCRBJVUJLHIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13(26)18-17(14-6-4-3-5-7-14)23-20(30-18)24-19(27)16-9-8-15(28-16)12-29-21-22-10-11-25(21)2/h3-11H,12H2,1-2H3,(H,23,24,27).

What are the key properties of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 112814261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).