2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H9F3N2O2S — CID 58486428

IUPAC2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)6-5(7(15)16)17-8(13-6)14-3-1-2-4-14/h1-4H2,(H,15,16)
InChIKeyXNDFRSCTSOXWHD-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.46
Rot. Bonds2

About 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58486428) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID58486428
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCCC2)nc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)6-5(7(15)16)17-8(13-6)14-3-1-2-4-14/h1-4H2,(H,15,16)
InChIKeyXNDFRSCTSOXWHD-UHFFFAOYSA-N
XLogP2.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 58486428) is 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XNDFRSCTSOXWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)6-5(7(15)16)17-8(13-6)14-3-1-2-4-14/h1-4H2,(H,15,16).
What are the key properties of 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58486428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).