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

C18H16N2O3S2 — CID 23975555

IUPACethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N2O3S2/c1-2-23-16(21)12-25-18-19-15(10-13-8-9-24-11-13)17(22)20(18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3/b15-10+
InChIKeyZTDABHUQVYVTQW-XNTDXEJSSA-N
MW372.47 g/mol
LogP3.79
Rot. Bonds5

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

ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 23975555) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID23975555
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Nameethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N2O3S2/c1-2-23-16(21)12-25-18-19-15(10-13-8-9-24-11-13)17(22)20(18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3/b15-10+
InChIKeyZTDABHUQVYVTQW-XNTDXEJSSA-N
XLogP3.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.79
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)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 23975555) is ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is ZTDABHUQVYVTQW-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-2-23-16(21)12-25-18-19-15(10-13-8-9-24-11-13)17(22)20(18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3/b15-10+.
What are the key properties of ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 372.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E)-5-oxo-1-phenyl-4-(thiophen-3-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 23975555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).