2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid

C27H20N2O7S3 — CID 6525376

IUPAC2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
SMILESCSc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C27H20N2O7S3/c1-37-19-12-10-17(11-13-19)16-22-27(30)29(26(28-22)18-6-3-2-4-7-18)23-15-14-20-21(25(23)39(34,35)36)8-5-9-24(20)38(31,32)33/h2-16H,1H3,(H,31,32,33)(H,34,35,36)/b22-16-
InChIKeyQMRSZVKOWGYAQU-JWGURIENSA-N
MW580.67 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid

2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid (PubChem CID 6525376) has the molecular formula C27H20N2O7S3 and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
PubChem CID6525376
Molecular FormulaC27H20N2O7S3
Molecular Weight580.67 g/mol
Exact Mass580.04
IUPAC Name2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
SMILESCSc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C27H20N2O7S3/c1-37-19-12-10-17(11-13-19)16-22-27(30)29(26(28-22)18-6-3-2-4-7-18)23-15-14-20-21(25(23)39(34,35)36)8-5-9-24(20)38(31,32)33/h2-16H,1H3,(H,31,32,33)(H,34,35,36)/b22-16-
InChIKeyQMRSZVKOWGYAQU-JWGURIENSA-N
XLogP4.89
TPSA141.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3763997
2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 3709834
2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3681661
3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
CID 3672275
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
N-[4-[[4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]sulfamoyl]phenyl]acetamide
CID 1275634
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
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-benzylidene-3-(2-methylphenyl)-2-(4-methylphenyl)imidazol-4-one
CID 6148052
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid (CID 6525376) is 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid is CSc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The InChIKey is QMRSZVKOWGYAQU-JWGURIENSA-N. The full InChI is InChI=1S/C27H20N2O7S3/c1-37-19-12-10-17(11-13-19)16-22-27(30)29(26(28-22)18-6-3-2-4-7-18)23-15-14-20-21(25(23)39(34,35)36)8-5-9-24(20)38(31,32)33/h2-16H,1H3,(H,31,32,33)(H,34,35,36)/b22-16-.
What are the key properties of 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid has a molecular weight of 580.67 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 6525376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).