(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one

C23H17Cl3N2O4S — CID 19546600

IUPAC(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)NC1=S
InChIInChI=1S/C23H17Cl3N2O4S/c1-2-30-20-6-4-3-5-19(20)28-22(29)18(27-23(28)33)11-14-7-8-15(32-14)12-31-21-16(25)9-13(24)10-17(21)26/h3-11H,2,12H2,1H3,(H,27,33)/b18-11+
InChIKeyXOPZSAIGFXQUCH-WOJGMQOQSA-N
MW523.83 g/mol
LogP6.48
Rot. Bonds7

About (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one

(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (PubChem CID 19546600) has the molecular formula C23H17Cl3N2O4S and a molecular weight of 523.83 g/mol. Its IUPAC name is (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
PubChem CID19546600
Molecular FormulaC23H17Cl3N2O4S
Molecular Weight523.83 g/mol
Exact Mass522.00
IUPAC Name(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)NC1=S
InChIInChI=1S/C23H17Cl3N2O4S/c1-2-30-20-6-4-3-5-19(20)28-22(29)18(27-23(28)33)11-14-7-8-15(32-14)12-31-21-16(25)9-13(24)10-17(21)26/h3-11H,2,12H2,1H3,(H,27,33)/b18-11+
InChIKeyXOPZSAIGFXQUCH-WOJGMQOQSA-N
XLogP6.48
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 56.48
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-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546646
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546679
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548025
(5E)-5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546869
(5E)-5-[[5-[(2-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546864
(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549113
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546855
(5E)-5-[[5-[(2-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545992
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(5E)-3-(2-methoxyphenyl)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546758

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one (CID 19546600) is (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)NC1=S.
What is the InChIKey of (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
The InChIKey is XOPZSAIGFXQUCH-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H17Cl3N2O4S/c1-2-30-20-6-4-3-5-19(20)28-22(29)18(27-23(28)33)11-14-7-8-15(32-14)12-31-21-16(25)9-13(24)10-17(21)26/h3-11H,2,12H2,1H3,(H,27,33)/b18-11+.
What are the key properties of (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one?
(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 523.83 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 19546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).