2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid

C12H9F3N2O2S — CID 117224658

IUPAC2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)5-8-9(10(18)19)17-11(20)16-8/h1-4H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyLYYPNGIQGZAKBV-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.38
Rot. Bonds3

About 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid

2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid (PubChem CID 117224658) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
PubChem CID117224658
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
SMILESO=C(O)c1[nH]c(=S)[nH]c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)5-8-9(10(18)19)17-11(20)16-8/h1-4H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyLYYPNGIQGZAKBV-UHFFFAOYSA-N
XLogP3.38
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
CID 117224657
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 115093049
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68665458
2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
CID 115084002
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
(2R)-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761894
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
2-[6-oxo-3-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091997
4-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 105423770
3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086873

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid (CID 117224658) is 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid is O=C(O)c1[nH]c(=S)[nH]c1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid?
The InChIKey is LYYPNGIQGZAKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)5-8-9(10(18)19)17-11(20)16-8/h1-4H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid?
2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 117224658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).