5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H16N4O2S — CID 3834523

IUPAC5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C20H16N4O2S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(25)22-20(27)21-17)12-24(23-18)15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,25,27)
InChIKeyOEHYYHJZODWQCK-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.89
Rot. Bonds4

About 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3834523) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3834523
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2NC(=S)NC2=O)cc1
InChIInChI=1S/C20H16N4O2S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(25)22-20(27)21-17)12-24(23-18)15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,25,27)
InChIKeyOEHYYHJZODWQCK-UHFFFAOYSA-N
XLogP2.89
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 163663114
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6520756
5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1351470
(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
CID 135782375
2-(benzylidenehydrazinylidene)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 135413169
(5Z)-3-(4-chlorophenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 166610979
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1391871
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 135834393
(5E)-3-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6066803
(5Z)-3-(2,5-dimethylphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18841293
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3453388
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3834523) is 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OEHYYHJZODWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(25)22-20(27)21-17)12-24(23-18)15-5-3-2-4-6-15/h2-12H,1H3,(H2,21,22,25,27).
What are the key properties of 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).