ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate

C21H20N2O3S — CID 155900965

IUPACethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2SCC)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-26-20(25)16-10-12-17(13-11-16)23-19(24)18(22-21(23)27-4-2)14-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b18-14-
InChIKeyLLIJTBDQPOTEPC-JXAWBTAJSA-N
MW380.47 g/mol
LogP4.36
Rot. Bonds5

About ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate

ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate (PubChem CID 155900965) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
PubChem CID155900965
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2SCC)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-26-20(25)16-10-12-17(13-11-16)23-19(24)18(22-21(23)27-4-2)14-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b18-14-
InChIKeyLLIJTBDQPOTEPC-JXAWBTAJSA-N
XLogP4.36
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
(5Z)-3-(4-ethoxyphenyl)-2-ethylsulfanyl-5-[(4-morpholin-4-ylphenyl)methylidene]imidazol-4-one
CID 46246841
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5-[(4-bromophenyl)methylidene]-3-phenylimidazol-4-one
CID 91970001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate (CID 155900965) is ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2SCC)cc1.
What is the InChIKey of ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate?
The InChIKey is LLIJTBDQPOTEPC-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-26-20(25)16-10-12-17(13-11-16)23-19(24)18(22-21(23)27-4-2)14-15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3/b18-14-.
What are the key properties of ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate?
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate has a molecular weight of 380.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate is sourced from PubChem (CID 155900965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).