2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile

C21H12N4OS — CID 2958139

About 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile (PubChem CID 2958139) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 2958139
• Molecular Formula: C21H12N4OS
• Molecular Weight: 368.42 g/mol
• Exact Mass: 368.07
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H12N4OS/c22-12-13(20-23-15-5-1-2-6-16(15)24-20)11-14-9-10-18(26-14)21-25-17-7-3-4-8-19(17)27-21/h1-11H,(H,23,24)
• InChIKey: YZVCFCIQLNDVML-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 78.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile (CID 2958139) is 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile?

The InChIKey is YZVCFCIQLNDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c22-12-13(20-23-15-5-1-2-6-16(15)24-20)11-14-9-10-18(26-14)21-25-17-7-3-4-8-19(17)27-21/h1-11H,(H,23,24).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile has a molecular weight of 368.42 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2958139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).