1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C14H9F3N2O2S — CID 68737145

IUPAC1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)9-1-2-10-8(5-9)6-11(13(20)21)19(10)7-12-18-3-4-22-12/h1-6H,7H2,(H,20,21)
InChIKeyBUFDZLOMRTZAOK-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.86
Rot. Bonds3

About 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 68737145) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID68737145
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)9-1-2-10-8(5-9)6-11(13(20)21)19(10)7-12-18-3-4-22-12/h1-6H,7H2,(H,20,21)
InChIKeyBUFDZLOMRTZAOK-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 68737145) is 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is BUFDZLOMRTZAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c15-14(16,17)9-1-2-10-8(5-9)6-11(13(20)21)19(10)7-12-18-3-4-22-12/h1-6H,7H2,(H,20,21).
What are the key properties of 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 68737145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).