4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid

C11H5ClF3NO2S — CID 3067925

IUPAC4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C11H5ClF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyDBCPIXQDLSSYSQ-UHFFFAOYSA-N
MW307.68 g/mol
LogP4.18
Rot. Bonds2

About 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid

4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 3067925) has the molecular formula C11H5ClF3NO2S and a molecular weight of 307.68 g/mol. Its IUPAC name is 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
PubChem CID3067925
Molecular FormulaC11H5ClF3NO2S
Molecular Weight307.68 g/mol
Exact Mass306.97
IUPAC Name4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C11H5ClF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyDBCPIXQDLSSYSQ-UHFFFAOYSA-N
XLogP4.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid (CID 3067925) is 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid is O=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is DBCPIXQDLSSYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18).
What are the key properties of 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 307.68 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 3067925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).