4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C9H8F3NO3S — CID 115049712

IUPAC4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C(F)(F)F)nc1C1CCSC1
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)8-13-5(4-1-2-17-3-4)6(16-8)7(14)15/h4H,1-3H2,(H,14,15)
InChIKeyLGCPTWPVALPHHZ-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.61
Rot. Bonds2

About 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 115049712) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID115049712
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C(F)(F)F)nc1C1CCSC1
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)8-13-5(4-1-2-17-3-4)6(16-8)7(14)15/h4H,1-3H2,(H,14,15)
InChIKeyLGCPTWPVALPHHZ-UHFFFAOYSA-N
XLogP2.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 115051291
4-ethyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 83673039
4-cyclopropyl-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374176
2-tert-butyl-4-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115043050
2-(thiolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115021666
4-cyclopropyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 103311248
2,4-dicyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374227
3-(thiolan-3-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115021927
3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid
CID 115044337
4-cyclopropyl-2-phenyl-1,3-oxazole-5-carboxylic acid
CID 114374125
[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]methanol
CID 115021752
4-cyclopropyl-2-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 82400587

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 115049712) is 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(C(F)(F)F)nc1C1CCSC1.
What is the InChIKey of 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is LGCPTWPVALPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c10-9(11,12)8-13-5(4-1-2-17-3-4)6(16-8)7(14)15/h4H,1-3H2,(H,14,15).
What are the key properties of 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 115049712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).