2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

C17H15F3N2O2S — CID 24760466

IUPAC2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H15F3N2O2S/c1-9(2)5-10-7-22(16-21-13(8-25-16)15(23)24)14-6-11(17(18,19)20)3-4-12(10)14/h3-4,6-9H,5H2,1-2H3,(H,23,24)
InChIKeyVTRCWWBWFOAGSU-UHFFFAOYSA-N
MW368.38 g/mol
LogP5.00
Rot. Bonds4

About 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24760466) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID24760466
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H15F3N2O2S/c1-9(2)5-10-7-22(16-21-13(8-25-16)15(23)24)14-6-11(17(18,19)20)3-4-12(10)14/h3-4,6-9H,5H2,1-2H3,(H,23,24)
InChIKeyVTRCWWBWFOAGSU-UHFFFAOYSA-N
XLogP5.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 24760466) is 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VTRCWWBWFOAGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-9(2)5-10-7-22(16-21-13(8-25-16)15(23)24)14-6-11(17(18,19)20)3-4-12(10)14/h3-4,6-9H,5H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24760466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).