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

C18H11ClN4OS2 — CID 3248609

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

2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 3248609) has the molecular formula C18H11ClN4OS2 and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
• PubChem CID: 3248609
• Molecular Formula: C18H11ClN4OS2
• Molecular Weight: 398.90 g/mol
• Exact Mass: 398.01
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nc2cc(Cl)ccc2s1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C18H11ClN4OS2/c19-10-5-6-16-14(7-10)23-18(26-16)25-9-15(24)11(8-20)17-21-12-3-1-2-4-13(12)22-17/h1-7,24H,9H2,(H,21,22)
• InChIKey: CRJGDRAKBCHLKA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.90
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile (CID 3248609) is 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CSc1nc2cc(Cl)ccc2s1)c1nc2ccccc2[nH]1.

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

The InChIKey is CRJGDRAKBCHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4OS2/c19-10-5-6-16-14(7-10)23-18(26-16)25-9-15(24)11(8-20)17-21-12-3-1-2-4-13(12)22-17/h1-7,24H,9H2,(H,21,22).

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

2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 398.90 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 3248609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).