4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

C23H19N7OS2 — CID 24659493

About 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 24659493) has the molecular formula C23H19N7OS2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 24659493
• Molecular Formula: C23H19N7OS2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.11
• IUPAC Name: 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)nc2C)n[nH]c1=S
• InChI: InChI=1S/C23H19N7OS2/c1-3-12-29-20(27-28-23(29)32)19-14(2)25-22(33-19)26-21(31)15-8-10-16(11-9-15)30-13-24-17-6-4-5-7-18(17)30/h3-11,13H,1,12H2,2H3,(H,28,32)(H,25,26,31)
• InChIKey: HNMWONXQGCJBLP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 24659493) is 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is C=CCn1c(-c2sc(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)nc2C)n[nH]c1=S.

What is the InChIKey of 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is HNMWONXQGCJBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7OS2/c1-3-12-29-20(27-28-23(29)32)19-14(2)25-22(33-19)26-21(31)15-8-10-16(11-9-15)30-13-24-17-6-4-5-7-18(17)30/h3-11,13H,1,12H2,2H3,(H,28,32)(H,25,26,31).

What are the key properties of 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?

4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 473.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24659493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).