(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C20H15FN4OS — CID 37466953

IUPAC(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cnn(Cc3ccccc3)c2)NC(=S)N1c1ccccc1F
InChIInChI=1S/C20H15FN4OS/c21-16-8-4-5-9-18(16)25-19(26)17(23-20(25)27)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,27)/b17-10+
InChIKeyUFLRYDDJKQHOSY-LICLKQGHSA-N
MW378.43 g/mol
LogP3.33
Rot. Bonds4

About (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 37466953) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID37466953
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cnn(Cc3ccccc3)c2)NC(=S)N1c1ccccc1F
InChIInChI=1S/C20H15FN4OS/c21-16-8-4-5-9-18(16)25-19(26)17(23-20(25)27)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,27)/b17-10+
InChIKeyUFLRYDDJKQHOSY-LICLKQGHSA-N
XLogP3.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5Z)-3-(2-fluorophenyl)-5-(naphthalen-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98671229
(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494781
(5Z)-3-(2-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 27718634
(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98652781
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 47061429
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510233
5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71943704
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 37466953) is (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2cnn(Cc3ccccc3)c2)NC(=S)N1c1ccccc1F.
What is the InChIKey of (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UFLRYDDJKQHOSY-LICLKQGHSA-N. The full InChI is InChI=1S/C20H15FN4OS/c21-16-8-4-5-9-18(16)25-19(26)17(23-20(25)27)10-15-11-22-24(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,27)/b17-10+.
What are the key properties of (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 37466953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).