ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

C18H14ClFN2O3S2 — CID 46246817

IUPACethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3S2/c1-2-25-16(23)10-27-18-21-15(9-12-4-3-7-26-12)17(24)22(18)11-5-6-14(20)13(19)8-11/h3-9H,2,10H2,1H3/b15-9+
InChIKeyVXXVRBFGRPIPLL-OQLLNIDSSA-N
MW424.91 g/mol
LogP4.58
Rot. Bonds5

About ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 46246817) has the molecular formula C18H14ClFN2O3S2 and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID46246817
Molecular FormulaC18H14ClFN2O3S2
Molecular Weight424.91 g/mol
Exact Mass424.01
IUPAC Nameethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3S2/c1-2-25-16(23)10-27-18-21-15(9-12-4-3-7-26-12)17(24)22(18)11-5-6-14(20)13(19)8-11/h3-9H,2,10H2,1H3/b15-9+
InChIKeyVXXVRBFGRPIPLL-OQLLNIDSSA-N
XLogP4.58
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 46246817) is ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2cccs2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is VXXVRBFGRPIPLL-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S2/c1-2-25-16(23)10-27-18-21-15(9-12-4-3-7-26-12)17(24)22(18)11-5-6-14(20)13(19)8-11/h3-9H,2,10H2,1H3/b15-9+.
What are the key properties of ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 424.91 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46246817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).