2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H4F3N3O2S — CID 156772337

IUPAC2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2nc(C(F)(F)F)c(C(=O)O)s2)ccn1
InChIInChI=1S/C11H4F3N3O2S/c12-11(13,14)8-7(10(18)19)20-9(17-8)5-1-2-16-6(3-5)4-15/h1-3H,(H,18,19)
InChIKeyMMSGKQFJKMEBLQ-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.79
Rot. Bonds2

About 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 156772337) has the molecular formula C11H4F3N3O2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID156772337
Molecular FormulaC11H4F3N3O2S
Molecular Weight299.23 g/mol
Exact Mass299.00
IUPAC Name2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2nc(C(F)(F)F)c(C(=O)O)s2)ccn1
InChIInChI=1S/C11H4F3N3O2S/c12-11(13,14)8-7(10(18)19)20-9(17-8)5-1-2-16-6(3-5)4-15/h1-3H,(H,18,19)
InChIKeyMMSGKQFJKMEBLQ-UHFFFAOYSA-N
XLogP2.79
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 156772337) is 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is N#Cc1cc(-c2nc(C(F)(F)F)c(C(=O)O)s2)ccn1.
What is the InChIKey of 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MMSGKQFJKMEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N3O2S/c12-11(13,14)8-7(10(18)19)20-9(17-8)5-1-2-16-6(3-5)4-15/h1-3H,(H,18,19).
What are the key properties of 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 299.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156772337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).