ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate

C12H11FN2O2S — CID 71117794

IUPACethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S/c1-2-17-11(16)10-7-14-12(18)15(10)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,18)
InChIKeyANRJANWOMYQWTC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.85
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate

ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate (PubChem CID 71117794) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
PubChem CID71117794
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Nameethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S/c1-2-17-11(16)10-7-14-12(18)15(10)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,18)
InChIKeyANRJANWOMYQWTC-UHFFFAOYSA-N
XLogP2.85
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate (CID 71117794) is ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate is CCOC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
The InChIKey is ANRJANWOMYQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-2-17-11(16)10-7-14-12(18)15(10)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate?
ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate is sourced from PubChem (CID 71117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).