6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C18H13FN4OS2 — CID 78904810

About 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904810) has the molecular formula C18H13FN4OS2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• PubChem CID: 78904810
• Molecular Formula: C18H13FN4OS2
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.05
• IUPAC Name: 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)n2)cc1
• InChI: InChI=1S/C18H13FN4OS2/c1-9-2-4-10(5-3-9)14-8-26-18(21-14)23-16(24)12-6-11(19)7-13-15(12)22-17(25)20-13/h2-8H,1H3,(H2,20,22,25)(H,21,23,24)
• InChIKey: KPTAWESSEXTNQN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 73.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The IUPAC name of 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904810) is 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

What is the SMILES notation for 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The canonical SMILES for 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)n2)cc1.

What is the InChIKey of 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

The InChIKey is KPTAWESSEXTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS2/c1-9-2-4-10(5-3-9)14-8-26-18(21-14)23-16(24)12-6-11(19)7-13-15(12)22-17(25)20-13/h2-8H,1H3,(H2,20,22,25)(H,21,23,24).

What are the key properties of 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?

6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).