4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile

C22H14FN3O3S — CID 19545754

IUPAC4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(/C=C3/NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1
InChIInChI=1S/C22H14FN3O3S/c23-15-3-5-16(6-4-15)26-21(27)20(25-22(26)30)11-18-9-10-19(29-18)13-28-17-7-1-14(12-24)2-8-17/h1-11H,13H2,(H,25,30)/b20-11+
InChIKeySKVKDOFEWTVERP-RGVLZGJSSA-N
MW419.44 g/mol
LogP4.13
Rot. Bonds5

About 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile

4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile (PubChem CID 19545754) has the molecular formula C22H14FN3O3S and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile
PubChem CID19545754
Molecular FormulaC22H14FN3O3S
Molecular Weight419.44 g/mol
Exact Mass419.07
IUPAC Name4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(/C=C3/NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1
InChIInChI=1S/C22H14FN3O3S/c23-15-3-5-16(6-4-15)26-21(27)20(25-22(26)30)11-18-9-10-19(29-18)13-28-17-7-1-14(12-24)2-8-17/h1-11H,13H2,(H,25,30)/b20-11+
InChIKeySKVKDOFEWTVERP-RGVLZGJSSA-N
XLogP4.13
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545778
(5E)-5-[[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545992
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546855
(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546374
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546003
(5E)-3-(3-methylphenyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546417
(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545983
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546646
(5E)-5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546371
(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549113
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile (CID 19545754) is 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile is N#Cc1ccc(OCc2ccc(/C=C3/NC(=S)N(c4ccc(F)cc4)C3=O)o2)cc1.
What is the InChIKey of 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile?
The InChIKey is SKVKDOFEWTVERP-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H14FN3O3S/c23-15-3-5-16(6-4-15)26-21(27)20(25-22(26)30)11-18-9-10-19(29-18)13-28-17-7-1-14(12-24)2-8-17/h1-11H,13H2,(H,25,30)/b20-11+.
What are the key properties of 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile?
4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]furan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 19545754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).