ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate

C20H16ClFN2O3S — CID 46246784

IUPACethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3S/c1-2-27-18(25)12-28-20-23-17(10-13-6-4-3-5-7-13)19(26)24(20)14-8-9-16(22)15(21)11-14/h3-11H,2,12H2,1H3/b17-10+
InChIKeyKZLKQRJTMBEBEV-LICLKQGHSA-N
MW418.88 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate

ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate (PubChem CID 46246784) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate
PubChem CID46246784
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Nameethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O3S/c1-2-27-18(25)12-28-20-23-17(10-13-6-4-3-5-7-13)19(26)24(20)14-8-9-16(22)15(21)11-14/h3-11H,2,12H2,1H3/b17-10+
InChIKeyKZLKQRJTMBEBEV-LICLKQGHSA-N
XLogP4.52
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate (CID 46246784) is ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate?
The InChIKey is KZLKQRJTMBEBEV-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c1-2-27-18(25)12-28-20-23-17(10-13-6-4-3-5-7-13)19(26)24(20)14-8-9-16(22)15(21)11-14/h3-11H,2,12H2,1H3/b17-10+.
What are the key properties of ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate has a molecular weight of 418.88 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-4-benzylidene-1-(3-chloro-4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).