(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C19H16F2N2O3S — CID 19546667

IUPAC(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S
InChIInChI=1S/C19H16F2N2O3S/c1-2-25-16-6-4-3-5-15(16)23-17(24)14(22-19(23)27)11-12-7-9-13(10-8-12)26-18(20)21/h3-11,18H,2H2,1H3,(H,22,27)/b14-11+
InChIKeyYYORDPQXXNORSP-SDNWHVSQSA-N
MW390.41 g/mol
LogP3.95
Rot. Bonds6

About (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546667) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546667
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S
InChIInChI=1S/C19H16F2N2O3S/c1-2-25-16-6-4-3-5-15(16)23-17(24)14(22-19(23)27)11-12-7-9-13(10-8-12)26-18(20)21/h3-11,18H,2H2,1H3,(H,22,27)/b14-11+
InChIKeyYYORDPQXXNORSP-SDNWHVSQSA-N
XLogP3.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.95
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)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546723
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546578
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549177
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510547
(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548044
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6209258
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546727
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9341847
(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546606
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546667) is (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YYORDPQXXNORSP-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-2-25-16-6-4-3-5-15(16)23-17(24)14(22-19(23)27)11-12-7-9-13(10-8-12)26-18(20)21/h3-11,18H,2H2,1H3,(H,22,27)/b14-11+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 390.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).