5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one

C35H24N4O2S — CID 135518444

IUPAC5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESO=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIInChI=1S/C35H24N4O2S/c40-34-32(22-24-11-10-16-27(21-24)41-26-14-6-2-7-15-26)36-33(25-12-4-1-5-13-25)39(34)35-37-30-20-19-29(23-31(30)38-35)42-28-17-8-3-9-18-28/h1-23H,(H,37,38)
InChIKeyBOJMXVPKBXNPOW-UHFFFAOYSA-N
MW564.67 g/mol
LogP8.34
Rot. Bonds7

About 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one

5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (PubChem CID 135518444) has the molecular formula C35H24N4O2S and a molecular weight of 564.67 g/mol. Its IUPAC name is 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
PubChem CID135518444
Molecular FormulaC35H24N4O2S
Molecular Weight564.67 g/mol
Exact Mass564.16
IUPAC Name5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESO=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1
InChIInChI=1S/C35H24N4O2S/c40-34-32(22-24-11-10-16-27(21-24)41-26-14-6-2-7-15-26)36-33(25-12-4-1-5-13-25)39(34)35-37-30-20-19-29(23-31(30)38-35)42-28-17-8-3-9-18-28/h1-23H,(H,37,38)
InChIKeyBOJMXVPKBXNPOW-UHFFFAOYSA-N
XLogP8.34
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The IUPAC name of 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (CID 135518444) is 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.
What is the SMILES notation for 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The canonical SMILES for 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is O=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1.
What is the InChIKey of 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The InChIKey is BOJMXVPKBXNPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4O2S/c40-34-32(22-24-11-10-16-27(21-24)41-26-14-6-2-7-15-26)36-33(25-12-4-1-5-13-25)39(34)35-37-30-20-19-29(23-31(30)38-35)42-28-17-8-3-9-18-28/h1-23H,(H,37,38).
What are the key properties of 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one has a molecular weight of 564.67 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is sourced from PubChem (CID 135518444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).