(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile

C20H13N3OS — CID 875263

IUPAC(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1
InChIInChI=1S/C20H13N3OS/c21-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)25-20-22-17-8-4-5-9-18(17)23-20/h1-12H,(H,22,23)/b15-12+
InChIKeyUHGOFLWGJOLRDX-NTCAYCPXSA-N
MW343.41 g/mol
LogP5.37
Rot. Bonds4

About (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile

(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile (PubChem CID 875263) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile
PubChem CID875263
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1
InChIInChI=1S/C20H13N3OS/c21-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)25-20-22-17-8-4-5-9-18(17)23-20/h1-12H,(H,22,23)/b15-12+
InChIKeyUHGOFLWGJOLRDX-NTCAYCPXSA-N
XLogP5.37
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile (CID 875263) is (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1.
What is the InChIKey of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile?
The InChIKey is UHGOFLWGJOLRDX-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H13N3OS/c21-13-15(14-6-2-1-3-7-14)12-16-10-11-19(24-16)25-20-22-17-8-4-5-9-18(17)23-20/h1-12H,(H,22,23)/b15-12+.
What are the key properties of (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile?
(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile has a molecular weight of 343.41 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 875263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).