(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C23H19ClN2O3S — CID 2179571

IUPAC(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)N(C)C2=S)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-3-28-18-10-8-17(9-11-18)26-22(27)20(25(2)23(26)30)14-19-12-13-21(29-19)15-4-6-16(24)7-5-15/h4-14H,3H2,1-2H3/b20-14-
InChIKeyAGEPGTJKXYVTKL-ZHZULCJRSA-N
MW438.94 g/mol
LogP5.60
Rot. Bonds5

About (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2179571) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2179571
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)N(C)C2=S)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-3-28-18-10-8-17(9-11-18)26-22(27)20(25(2)23(26)30)14-19-12-13-21(29-19)15-4-6-16(24)7-5-15/h4-14H,3H2,1-2H3/b20-14-
InChIKeyAGEPGTJKXYVTKL-ZHZULCJRSA-N
XLogP5.60
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.60
H-Bond Donors ≤ 50
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

3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126043382
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-3-(4-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046565
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4057870
4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18807238
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126035866
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126046718
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839692
2-[2-[[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1291385
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040120

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 2179571) is (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)N(C)C2=S)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AGEPGTJKXYVTKL-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-3-28-18-10-8-17(9-11-18)26-22(27)20(25(2)23(26)30)14-19-12-13-21(29-19)15-4-6-16(24)7-5-15/h4-14H,3H2,1-2H3/b20-14-.
What are the key properties of (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2179571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).