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

C12H10F3N3O2S2 — CID 138003012

IUPAC2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCN2c2ncc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H10F3N3O2S2/c13-12(14,15)8-4-16-11(22-8)18-3-1-2-7(18)9-17-6(5-21-9)10(19)20/h4-5,7H,1-3H2,(H,19,20)
InChIKeyIQEMJMPXQKFIHD-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.66
Rot. Bonds3

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

2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138003012) has the molecular formula C12H10F3N3O2S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID138003012
Molecular FormulaC12H10F3N3O2S2
Molecular Weight349.36 g/mol
Exact Mass349.02
IUPAC Name2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCN2c2ncc(C(F)(F)F)s2)n1
InChIInChI=1S/C12H10F3N3O2S2/c13-12(14,15)8-4-16-11(22-8)18-3-1-2-7(18)9-17-6(5-21-9)10(19)20/h4-5,7H,1-3H2,(H,19,20)
InChIKeyIQEMJMPXQKFIHD-UHFFFAOYSA-N
XLogP3.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 138003012) is 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2CCCN2c2ncc(C(F)(F)F)s2)n1.
What is the InChIKey of 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IQEMJMPXQKFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S2/c13-12(14,15)8-4-16-11(22-8)18-3-1-2-7(18)9-17-6(5-21-9)10(19)20/h4-5,7H,1-3H2,(H,19,20).
What are the key properties of 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138003012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).