(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one

C30H22N4O3S — CID 5471552

IUPAC(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)ccc1O
InChIInChI=1S/C30H22N4O3S/c1-37-27-17-19(12-15-26(27)35)16-25-29(36)34(28(31-25)20-8-4-2-5-9-20)30-32-23-14-13-22(18-24(23)33-30)38-21-10-6-3-7-11-21/h2-18,35H,1H3,(H,32,33)/b25-16-
InChIKeyVTONFJQVTRIKAX-XYGWBWBKSA-N
MW518.60 g/mol
LogP6.26
Rot. Bonds6

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

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (PubChem CID 5471552) has the molecular formula C30H22N4O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
PubChem CID5471552
Molecular FormulaC30H22N4O3S
Molecular Weight518.60 g/mol
Exact Mass518.14
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)ccc1O
InChIInChI=1S/C30H22N4O3S/c1-37-27-17-19(12-15-26(27)35)16-25-29(36)34(28(31-25)20-8-4-2-5-9-20)30-32-23-14-13-22(18-24(23)33-30)38-21-10-6-3-7-11-21/h2-18,35H,1H3,(H,32,33)/b25-16-
InChIKeyVTONFJQVTRIKAX-XYGWBWBKSA-N
XLogP6.26
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one (CID 5471552) is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccc(Sc5ccccc5)cc4[nH]3)C2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
The InChIKey is VTONFJQVTRIKAX-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H22N4O3S/c1-37-27-17-19(12-15-26(27)35)16-25-29(36)34(28(31-25)20-8-4-2-5-9-20)30-32-23-14-13-22(18-24(23)33-30)38-21-10-6-3-7-11-21/h2-18,35H,1H3,(H,32,33)/b25-16-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one?
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one has a molecular weight of 518.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(6-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one is sourced from PubChem (CID 5471552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).