methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

C13H11F3N2O2S — CID 117225238

IUPACmethyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-18-10(9(11(19)20-2)17-12(18)21)7-3-5-8(6-4-7)13(14,15)16/h3-6H,1-2H3,(H,17,21)
InChIKeyKWPHTQGEFKOOPS-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.56
Rot. Bonds2

About methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate

methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 117225238) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
PubChem CID117225238
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Namemethyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-18-10(9(11(19)20-2)17-12(18)21)7-3-5-8(6-4-7)13(14,15)16/h3-6H,1-2H3,(H,17,21)
InChIKeyKWPHTQGEFKOOPS-UHFFFAOYSA-N
XLogP3.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.56
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 methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (CID 117225238) is methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=S)n(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is KWPHTQGEFKOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-18-10(9(11(19)20-2)17-12(18)21)7-3-5-8(6-4-7)13(14,15)16/h3-6H,1-2H3,(H,17,21).
What are the key properties of methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).