(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one

C23H16F4N2O3S — CID 19548481

IUPAC(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESCC(c1ccccc1)N1C(=O)/C(=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)NC1=S
InChIInChI=1S/C23H16F4N2O3S/c1-12(13-5-3-2-4-6-13)29-22(30)18(28-23(29)33)9-14-7-8-15(32-14)11-31-21-19(26)16(24)10-17(25)20(21)27/h2-10,12H,11H2,1H3,(H,28,33)/b18-9-
InChIKeyNOFZNUXSQCCZST-NVMNQCDNSA-N
MW476.45 g/mol
LogP5.23
Rot. Bonds6

About (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one

(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (PubChem CID 19548481) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
PubChem CID19548481
Molecular FormulaC23H16F4N2O3S
Molecular Weight476.45 g/mol
Exact Mass476.08
IUPAC Name(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESCC(c1ccccc1)N1C(=O)/C(=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)NC1=S
InChIInChI=1S/C23H16F4N2O3S/c1-12(13-5-3-2-4-6-13)29-22(30)18(28-23(29)33)9-14-7-8-15(32-14)11-31-21-19(26)16(24)10-17(25)20(21)27/h2-10,12H,11H2,1H3,(H,28,33)/b18-9-
InChIKeyNOFZNUXSQCCZST-NVMNQCDNSA-N
XLogP5.23
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548441
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19548400
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548529
(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-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549113
(5E)-3-(3-methylphenyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546417
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5E)-5-[[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545992
(5E)-5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546869
(5E)-3-(2-methylpropyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547106

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (CID 19548481) is (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is CC(c1ccccc1)N1C(=O)/C(=C/c2ccc(COc3c(F)c(F)cc(F)c3F)o2)NC1=S.
What is the InChIKey of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The InChIKey is NOFZNUXSQCCZST-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c1-12(13-5-3-2-4-6-13)29-22(30)18(28-23(29)33)9-14-7-8-15(32-14)11-31-21-19(26)16(24)10-17(25)20(21)27/h2-10,12H,11H2,1H3,(H,28,33)/b18-9-.
What are the key properties of (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 476.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 19548481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).