(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C22H16N4O2S — CID 21212311

About (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 21212311) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 21212311
• Molecular Formula: C22H16N4O2S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.10
• IUPAC Name: (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)cc1
• InChI: InChI=1S/C22H16N4O2S/c1-14-6-8-16(9-7-14)24-21(27)15(13-23)12-17-10-11-20(28-17)29-22-25-18-4-2-3-5-19(18)26-22/h2-12H,1H3,(H,24,27)(H,25,26)/b15-12-
• InChIKey: UMLZLDZVORNOSW-QINSGFPZSA-N
• XLogP: 5.16
• TPSA: 94.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 21212311) is (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)cc1.

What is the InChIKey of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is UMLZLDZVORNOSW-QINSGFPZSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-14-6-8-16(9-7-14)24-21(27)15(13-23)12-17-10-11-20(28-17)29-22-25-18-4-2-3-5-19(18)26-22/h2-12H,1H3,(H,24,27)(H,25,26)/b15-12-.

What are the key properties of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 400.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 21212311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).