(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

C23H18ClFN2O3S — CID 19549113

IUPAC(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(COc3ccc(F)c(Cl)c3)o2)NC1=S
InChIInChI=1S/C23H18ClFN2O3S/c1-2-14-5-3-4-6-21(14)27-22(28)20(26-23(27)31)12-16-7-8-17(30-16)13-29-15-9-10-19(25)18(24)11-15/h3-12H,2,13H2,1H3,(H,26,31)/b20-12+
InChIKeyFAMODVRSPYVWCO-UDWIEESQSA-N
MW456.93 g/mol
LogP5.48
Rot. Bonds6

About (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19549113) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19549113
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCc1ccccc1N1C(=O)/C(=C\c2ccc(COc3ccc(F)c(Cl)c3)o2)NC1=S
InChIInChI=1S/C23H18ClFN2O3S/c1-2-14-5-3-4-6-21(14)27-22(28)20(26-23(27)31)12-16-7-8-17(30-16)13-29-15-9-10-19(25)18(24)11-15/h3-12H,2,13H2,1H3,(H,26,31)/b20-12+
InChIKeyFAMODVRSPYVWCO-UDWIEESQSA-N
XLogP5.48
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.48
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

(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546646
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19546600
(5E)-5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546869
(5E)-5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546371
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546855
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546679
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546003
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548025
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
(5E)-5-[[5-[(2-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546864

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19549113) is (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2ccc(COc3ccc(F)c(Cl)c3)o2)NC1=S.
What is the InChIKey of (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FAMODVRSPYVWCO-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-2-14-5-3-4-6-21(14)27-22(28)20(26-23(27)31)12-16-7-8-17(30-16)13-29-15-9-10-19(25)18(24)11-15/h3-12H,2,13H2,1H3,(H,26,31)/b20-12+.
What are the key properties of (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 456.93 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19549113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).