ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

C22H21ClN2O5S — CID 4812032

IUPACethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2ccc(OC)cc2)C(=O)N1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C22H21ClN2O5S/c1-4-30-20(26)13-31-22-24-18(11-14-5-8-16(28-2)9-6-14)21(27)25(22)15-7-10-17(23)19(12-15)29-3/h5-12H,4,13H2,1-3H3
InChIKeyZXDWJKNRKJXKEL-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.40
Rot. Bonds7

About ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (PubChem CID 4812032) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
PubChem CID4812032
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2ccc(OC)cc2)C(=O)N1c1ccc(Cl)c(OC)c1
InChIInChI=1S/C22H21ClN2O5S/c1-4-30-20(26)13-31-22-24-18(11-14-5-8-16(28-2)9-6-14)21(27)25(22)15-7-10-17(23)19(12-15)29-3/h5-12H,4,13H2,1-3H3
InChIKeyZXDWJKNRKJXKEL-UHFFFAOYSA-N
XLogP4.40
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate with MolForge

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Related Compounds

(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
CID 2606675
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 16503311
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
CID 46246760
N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16533228
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (CID 4812032) is ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=NC(=Cc2ccc(OC)cc2)C(=O)N1c1ccc(Cl)c(OC)c1.
What is the InChIKey of ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The InChIKey is ZXDWJKNRKJXKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-4-30-20(26)13-31-22-24-18(11-14-5-8-16(28-2)9-6-14)21(27)25(22)15-7-10-17(23)19(12-15)29-3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate has a molecular weight of 460.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4812032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).