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

C21H18N6O2S2 — CID 4636975

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

2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 4636975) has the molecular formula C21H18N6O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 4636975
• Molecular Formula: C21H18N6O2S2
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.09
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: CCOc1ccccc1Nc1nnc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)s1
• InChI: InChI=1S/C21H18N6O2S2/c1-2-29-18-10-6-5-9-16(18)25-20-26-27-21(31-20)30-12-17(28)13(11-22)19-23-14-7-3-4-8-15(14)24-19/h3-10,28H,2,12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: KZSMTXVKDQEMSB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 4636975) is 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is CCOc1ccccc1Nc1nnc(SCC(O)=C(C#N)c2nc3ccccc3[nH]2)s1.

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

The InChIKey is KZSMTXVKDQEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S2/c1-2-29-18-10-6-5-9-16(18)25-20-26-27-21(31-20)30-12-17(28)13(11-22)19-23-14-7-3-4-8-15(14)24-19/h3-10,28H,2,12H2,1H3,(H,23,24)(H,25,26).

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

2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 450.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 4636975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).