5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid

C16H12F3NO4S — CID 23190144

IUPAC5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)c1c(C(=O)O)noc1C1CC1
InChIInChI=1S/C16H12F3NO4S/c1-25-10-6-8(16(17,18)19)4-5-9(10)13(21)11-12(15(22)23)20-24-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,22,23)
InChIKeyAXKSXPQVIZWOCY-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.22
Rot. Bonds5

About 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid

5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 23190144) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid
PubChem CID23190144
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)c1c(C(=O)O)noc1C1CC1
InChIInChI=1S/C16H12F3NO4S/c1-25-10-6-8(16(17,18)19)4-5-9(10)13(21)11-12(15(22)23)20-24-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,22,23)
InChIKeyAXKSXPQVIZWOCY-UHFFFAOYSA-N
XLogP4.22
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142693091
(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone
CID 54094139
4-(4-bromo-2-methylsulfonylbenzoyl)-5-cyclopropyl-1,2-oxazole-3-carboxylic acid
CID 23190165
ethyl 5-cyclopropyl-4-(4-imidazol-1-yl-2-methylsulfanylbenzoyl)-1,2-oxazole-3-carboxylate
CID 67599932
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[4-(1H-imidazol-2-yl)-2-(trifluoromethyl)phenyl]methanone
CID 70295621
5-cyclopropyl-4-propan-2-yl-1,2-oxazole-3-carboxylic acid
CID 105448821
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
methane;2-methylsulfanyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide;2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 160548486
[2-(2-chlorophenyl)sulfanyl-4-(trifluoromethyl)phenyl]-(3-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 151313708
5-cyclopentyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 106821236

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid (CID 23190144) is 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid is CSc1cc(C(F)(F)F)ccc1C(=O)c1c(C(=O)O)noc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is AXKSXPQVIZWOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-25-10-6-8(16(17,18)19)4-5-9(10)13(21)11-12(15(22)23)20-24-14(11)7-2-3-7/h4-7H,2-3H2,1H3,(H,22,23).
What are the key properties of 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid?
5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 23190144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).