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

C16H15FN2O2S — CID 24760469

IUPAC2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(F)ccc12
InChIInChI=1S/C16H15FN2O2S/c1-9(2)5-10-7-19(14-6-11(17)3-4-12(10)14)16-18-13(8-22-16)15(20)21/h3-4,6-9H,5H2,1-2H3,(H,20,21)
InChIKeyOROIRJBLSXRGMP-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.12
Rot. Bonds4

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

2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24760469) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID24760469
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(F)ccc12
InChIInChI=1S/C16H15FN2O2S/c1-9(2)5-10-7-19(14-6-11(17)3-4-12(10)14)16-18-13(8-22-16)15(20)21/h3-4,6-9H,5H2,1-2H3,(H,20,21)
InChIKeyOROIRJBLSXRGMP-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 24760469) is 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(F)ccc12.
What is the InChIKey of 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OROIRJBLSXRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-9(2)5-10-7-19(14-6-11(17)3-4-12(10)14)16-18-13(8-22-16)15(20)21/h3-4,6-9H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24760469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).