(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C21H14Cl2N2O3S — CID 19545983

IUPAC(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(Cl)c3Cl)o2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-16-7-4-8-18(19(16)23)27-12-15-10-9-14(28-15)11-17-20(26)25(21(29)24-17)13-5-2-1-3-6-13/h1-11H,12H2,(H,24,29)/b17-11+
InChIKeyRPYOKZIOQJCCLN-GZTJUZNOSA-N
MW445.33 g/mol
LogP5.43
Rot. Bonds5

About (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545983) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19545983
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(COc3cccc(Cl)c3Cl)o2)NC(=S)N1c1ccccc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-16-7-4-8-18(19(16)23)27-12-15-10-9-14(28-15)11-17-20(26)25(21(29)24-17)13-5-2-1-3-6-13/h1-11H,12H2,(H,24,29)/b17-11+
InChIKeyRPYOKZIOQJCCLN-GZTJUZNOSA-N
XLogP5.43
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.43
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-[(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-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-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546679
(5E)-5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546371
(5E)-5-[[5-[(2-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546864
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546661
(5E)-5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546869
(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-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547140

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 19545983) is (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(COc3cccc(Cl)c3Cl)o2)NC(=S)N1c1ccccc1.
What is the InChIKey of (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RPYOKZIOQJCCLN-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c22-16-7-4-8-18(19(16)23)27-12-15-10-9-14(28-15)11-17-20(26)25(21(29)24-17)13-5-2-1-3-6-13/h1-11H,12H2,(H,24,29)/b17-11+.
What are the key properties of (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 445.33 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).