4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid

C22H16N2O4S2 — CID 3674032

IUPAC4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid
SMILESO=C1C(=Cc2ccccc2S)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H16N2O4S2/c25-22-19(14-16-8-4-5-9-20(16)29)23-21(15-6-2-1-3-7-15)24(22)17-10-12-18(13-11-17)30(26,27)28/h1-14,29H,(H,26,27,28)
InChIKeyYNCNZKNNUSGILP-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.06
Rot. Bonds4

About 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid

4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid (PubChem CID 3674032) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid
PubChem CID3674032
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Name4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid
SMILESO=C1C(=Cc2ccccc2S)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H16N2O4S2/c25-22-19(14-16-8-4-5-9-20(16)29)23-21(15-6-2-1-3-7-15)24(22)17-10-12-18(13-11-17)30(26,27)28/h1-14,29H,(H,26,27,28)
InChIKeyYNCNZKNNUSGILP-UHFFFAOYSA-N
XLogP4.06
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1335990
(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
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
(5Z)-2-(4-chlorophenyl)-5-[(2-fluorophenyl)methylidene]-3-(4-hydroxyphenyl)imidazol-4-one
CID 1273357
4-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
CID 162395686
(5Z)-3-(4-benzoylphenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 10814340
(5Z)-5-benzylidene-2-phenyl-3-[4-(piperidine-1-carbonyl)phenyl]imidazol-4-one
CID 12791986
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid (CID 3674032) is 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid is O=C1C(=Cc2ccccc2S)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid?
The InChIKey is YNCNZKNNUSGILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c25-22-19(14-16-8-4-5-9-20(16)29)23-21(15-6-2-1-3-7-15)24(22)17-10-12-18(13-11-17)30(26,27)28/h1-14,29H,(H,26,27,28).
What are the key properties of 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid?
4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid has a molecular weight of 436.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 3674032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).