2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid

C26H18N2O7S2 — CID 3763997

IUPAC2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
SMILESO=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C26H18N2O7S2/c29-26-21(16-17-8-3-1-4-9-17)27-25(18-10-5-2-6-11-18)28(26)22-15-14-19-20(24(22)37(33,34)35)12-7-13-23(19)36(30,31)32/h1-16H,(H,30,31,32)(H,33,34,35)
InChIKeyCQRQOGBLSPQNOA-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.17
Rot. Bonds5

About 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid

2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid (PubChem CID 3763997) has the molecular formula C26H18N2O7S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
PubChem CID3763997
Molecular FormulaC26H18N2O7S2
Molecular Weight534.57 g/mol
Exact Mass534.06
IUPAC Name2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
SMILESO=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C26H18N2O7S2/c29-26-21(16-17-8-3-1-4-9-17)27-25(18-10-5-2-6-11-18)28(26)22-15-14-19-20(24(22)37(33,34)35)12-7-13-23(19)36(30,31)32/h1-16H,(H,30,31,32)(H,33,34,35)
InChIKeyCQRQOGBLSPQNOA-UHFFFAOYSA-N
XLogP4.17
TPSA141.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.17
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 3709834
2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 6525376
2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3681661
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
CID 102236152
N-[4-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476959
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid (CID 3763997) is 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid is O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The InChIKey is CQRQOGBLSPQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O7S2/c29-26-21(16-17-8-3-1-4-9-17)27-25(18-10-5-2-6-11-18)28(26)22-15-14-19-20(24(22)37(33,34)35)12-7-13-23(19)36(30,31)32/h1-16H,(H,30,31,32)(H,33,34,35).
What are the key properties of 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid has a molecular weight of 534.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 3763997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).