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

C16H16N2O2S — CID 24760396

IUPAC2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2ccccc12
InChIInChI=1S/C16H16N2O2S/c1-10(2)7-11-8-18(14-6-4-3-5-12(11)14)16-17-13(9-21-16)15(19)20/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyDCXIVUWUSMPWRY-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.98
Rot. Bonds4

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

2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24760396) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID24760396
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2ccccc12
InChIInChI=1S/C16H16N2O2S/c1-10(2)7-11-8-18(14-6-4-3-5-12(11)14)16-17-13(9-21-16)15(19)20/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyDCXIVUWUSMPWRY-UHFFFAOYSA-N
XLogP3.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.98
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)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 24760396) is 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2ccccc12.
What is the InChIKey of 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DCXIVUWUSMPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(2)7-11-8-18(14-6-4-3-5-12(11)14)16-17-13(9-21-16)15(19)20/h3-6,8-10H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.98, 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)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24760396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).