methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate

C12H12N2O2S — CID 134910301

IUPACmethyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(SC)n1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyIJMIUHAKVHTXKM-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate

methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate (PubChem CID 134910301) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
PubChem CID134910301
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(SC)n1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyIJMIUHAKVHTXKM-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
CID 154458917
methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
CID 23276189
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 2-phenylbenzo[e]isoindole-3-carboxylate
CID 46946312
methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950
methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
methyl 1-phenyl-5-propan-2-ylimidazole-4-carboxylate
CID 11776585
methyl 2-ethyl-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 130236105
methyl 7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 86703062
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate (CID 134910301) is methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2)c(SC)n1.
What is the InChIKey of methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?
The InChIKey is IJMIUHAKVHTXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-11(15)10-8-14(12(13-10)17-2)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate?
methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate is sourced from PubChem (CID 134910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).