(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H18FN3O2S — CID 24510233

IUPAC(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C21H18FN3O2S/c1-13-10-15(14(2)24(13)12-16-6-5-9-27-16)11-18-20(26)25(21(28)23-18)19-8-4-3-7-17(19)22/h3-11H,12H2,1-2H3,(H,23,28)/b18-11-
InChIKeyWBICDCHBTMIUOC-WQRHYEAKSA-N
MW395.46 g/mol
LogP4.15
Rot. Bonds4

About (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510233) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID24510233
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C21H18FN3O2S/c1-13-10-15(14(2)24(13)12-16-6-5-9-27-16)11-18-20(26)25(21(28)23-18)19-8-4-3-7-17(19)22/h3-11H,12H2,1-2H3,(H,23,28)/b18-11-
InChIKeyWBICDCHBTMIUOC-WQRHYEAKSA-N
XLogP4.15
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 47061429
(5Z)-3-(2-fluorophenyl)-5-(naphthalen-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98671229
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548076
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2927907
(5Z)-3-(2-fluorophenyl)-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46813859
(5E)-3-(3-chlorophenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074062
2-fluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 9235662
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 98385018
5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71943704
1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2937539

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 24510233) is (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)c(C)n1Cc1ccco1.
What is the InChIKey of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WBICDCHBTMIUOC-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-13-10-15(14(2)24(13)12-16-6-5-9-27-16)11-18-20(26)25(21(28)23-18)19-8-4-3-7-17(19)22/h3-11H,12H2,1-2H3,(H,23,28)/b18-11-.
What are the key properties of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).