(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C19H13FN4O3S — CID 163663114

IUPAC(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OO)c(F)c1
InChIInChI=1S/C19H13FN4O3S/c20-14-8-11(6-7-16(14)27-26)17-12(9-15-18(25)22-19(28)21-15)10-24(23-17)13-4-2-1-3-5-13/h1-10,26H,(H2,21,22,25,28)/b15-9-
InChIKeyIWBUUTOPBUXRBD-DHDCSXOGSA-N
MW396.40 g/mol
LogP2.88
Rot. Bonds4

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

(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 163663114) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID163663114
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OO)c(F)c1
InChIInChI=1S/C19H13FN4O3S/c20-14-8-11(6-7-16(14)27-26)17-12(9-15-18(25)22-19(28)21-15)10-24(23-17)13-4-2-1-3-5-13/h1-10,26H,(H2,21,22,25,28)/b15-9-
InChIKeyIWBUUTOPBUXRBD-DHDCSXOGSA-N
XLogP2.88
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3834523
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6520756
(5Z)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140627904
5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1351470
3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2060122
3-benzyl-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127136
3-butyl-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4143946
(5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1415803
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 3390592
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2003997
2-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4505839
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328502

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 163663114) is (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OO)c(F)c1.
What is the InChIKey of (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IWBUUTOPBUXRBD-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c20-14-8-11(6-7-16(14)27-26)17-12(9-15-18(25)22-19(28)21-15)10-24(23-17)13-4-2-1-3-5-13/h1-10,26H,(H2,21,22,25,28)/b15-9-.
What are the key properties of (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 396.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(3-fluoro-4-hydroperoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 163663114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).