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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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).