3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C12H6ClF3N2O3S — CID 28690241

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H6ClF3N2O3S/c13-8-2-1-5(3-7(8)12(14,15)16)18-9(19)6(10(20)21)4-17-11(18)22/h1-4H,(H,17,22)(H,20,21)
InChIKeyCTYJFGOHTUCWQO-UHFFFAOYSA-N
MW350.71 g/mol
LogP3.27
Rot. Bonds2

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 28690241) has the molecular formula C12H6ClF3N2O3S and a molecular weight of 350.71 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID28690241
Molecular FormulaC12H6ClF3N2O3S
Molecular Weight350.71 g/mol
Exact Mass349.97
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H6ClF3N2O3S/c13-8-2-1-5(3-7(8)12(14,15)16)18-9(19)6(10(20)21)4-17-11(18)22/h1-4H,(H,17,22)(H,20,21)
InChIKeyCTYJFGOHTUCWQO-UHFFFAOYSA-N
XLogP3.27
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81336366
1-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 55029975
1,4-bis[4-chloro-3-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 126243563
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334608
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
2-chloro-5-[2,4-dioxo-6-(trichloromethyl)-1H-pyrimidin-3-yl]benzoic acid
CID 67808649
3-(4-chloro-2-sulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 23332800
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
CID 1016317

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 28690241) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c(=S)n(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CTYJFGOHTUCWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O3S/c13-8-2-1-5(3-7(8)12(14,15)16)18-9(19)6(10(20)21)4-17-11(18)22/h1-4H,(H,17,22)(H,20,21).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 350.71 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 28690241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).