2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C19H11Cl2N5OS3 — CID 5125063

About 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 5125063) has the molecular formula C19H11Cl2N5OS3 and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 5125063
• Molecular Formula: C19H11Cl2N5OS3
• Molecular Weight: 492.44 g/mol
• Exact Mass: 490.95
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C19H11Cl2N5OS3/c20-12-6-5-10(7-13(12)21)26-19(28)30-18(25-26)29-9-16(27)11(8-22)17-23-14-3-1-2-4-15(14)24-17/h1-7,27H,9H2,(H,23,24)
• InChIKey: MCXSPKIFTOQEJW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 5125063) is 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

The InChIKey is MCXSPKIFTOQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N5OS3/c20-12-6-5-10(7-13(12)21)26-19(28)30-18(25-26)29-9-16(27)11(8-22)17-23-14-3-1-2-4-15(14)24-17/h1-7,27H,9H2,(H,23,24).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?

2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 492.44 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 5125063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).