5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C20H18Cl2N2O2S — CID 1312195

IUPAC5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N(C)C1=S
InChIInChI=1S/C20H18Cl2N2O2S/c1-3-24-19(25)18(23(2)20(24)27)11-13-4-7-15(8-5-13)26-12-14-6-9-16(21)17(22)10-14/h4-11H,3,12H2,1-2H3
InChIKeyNPDUQFXZTSSKGP-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.99
Rot. Bonds5

About 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1312195) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1312195
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N(C)C1=S
InChIInChI=1S/C20H18Cl2N2O2S/c1-3-24-19(25)18(23(2)20(24)27)11-13-4-7-15(8-5-13)26-12-14-6-9-16(21)17(22)10-14/h4-11H,3,12H2,1-2H3
InChIKeyNPDUQFXZTSSKGP-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597
(5Z)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036041
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-bis[(3,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 122193477
(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126052355
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 896781
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252150
4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655023
(5E)-5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350761
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1003882
(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7015030
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 1312195) is 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N(C)C1=S.
What is the InChIKey of 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NPDUQFXZTSSKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-3-24-19(25)18(23(2)20(24)27)11-13-4-7-15(8-5-13)26-12-14-6-9-16(21)17(22)10-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 421.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1312195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).