(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one

C28H20N4O2S — CID 5471554

IUPAC(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESO=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C28H20N4O2S/c33-27-24(15-13-20-10-7-17-34-20)29-26(19-8-3-1-4-9-19)32(27)28-30-23-16-14-22(18-25(23)31-28)35-21-11-5-2-6-12-21/h1-12,14-18H,13H2,(H,30,31)/b24-15-
InChIKeyFFVWHYZGHHGCCU-IWIPYMOSSA-N
MW476.56 g/mol
LogP6.23
Rot. Bonds6

About (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one

(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (PubChem CID 5471554) has the molecular formula C28H20N4O2S and a molecular weight of 476.56 g/mol. Its IUPAC name is (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
PubChem CID5471554
Molecular FormulaC28H20N4O2S
Molecular Weight476.56 g/mol
Exact Mass476.13
IUPAC Name(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESO=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C28H20N4O2S/c33-27-24(15-13-20-10-7-17-34-20)29-26(19-8-3-1-4-9-19)32(27)28-30-23-16-14-22(18-25(23)31-28)35-21-11-5-2-6-12-21/h1-12,14-18H,13H2,(H,30,31)/b24-15-
InChIKeyFFVWHYZGHHGCCU-IWIPYMOSSA-N
XLogP6.23
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The IUPAC name of (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (CID 5471554) is (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is O=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1.
What is the InChIKey of (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The InChIKey is FFVWHYZGHHGCCU-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H20N4O2S/c33-27-24(15-13-20-10-7-17-34-20)29-26(19-8-3-1-4-9-19)32(27)28-30-23-16-14-22(18-25(23)31-28)35-21-11-5-2-6-12-21/h1-12,14-18H,13H2,(H,30,31)/b24-15-.
What are the key properties of (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
(5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one has a molecular weight of 476.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-(furan-2-yl)ethylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is sourced from PubChem (CID 5471554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).