2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid

C9H13NO2S — CID 82372990

IUPAC2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid
SMILESCC(C)Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S/c1-6(2)3-7-4-8(13-10-7)5-9(11)12/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyQCSADEKXHLTWIG-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid

2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid (PubChem CID 82372990) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid
PubChem CID82372990
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid
SMILESCC(C)Cc1cc(CC(=O)O)sn1
InChIInChI=1S/C9H13NO2S/c1-6(2)3-7-4-8(13-10-7)5-9(11)12/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyQCSADEKXHLTWIG-UHFFFAOYSA-N
XLogP1.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Methyl-1,2-thiazol-5-yl)acetic acid
CID 82372986
2,2-Difluoro-2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 130882635
2-Fluoro-2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 131121519
3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
CID 126985703
3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-methylpropane;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 162032109
2-Iodopropane;3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid;2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 163575361
3-(2-Methylpropyl)-1,2-thiazole-5-carboxylic acid
CID 82372955
2-(3-Tert-butyl-1,2-thiazol-5-yl)acetic acid
CID 82372987
2-(3-Ethyl-1,2-thiazol-5-yl)acetic acid
CID 82372988
2-(3-Propan-2-yl-1,2-thiazol-5-yl)acetic acid
CID 82372989
2-(3-Cyclopropyl-1,2-thiazol-5-yl)acetic acid
CID 82372992
2-(3-Propan-2-yl-1,2-thiazol-5-yl)propanoic acid
CID 82397722

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid (CID 82372990) is 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid is CC(C)Cc1cc(CC(=O)O)sn1.
What is the InChIKey of 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid?
The InChIKey is QCSADEKXHLTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)3-7-4-8(13-10-7)5-9(11)12/h4,6H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid?
2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid has a molecular weight of 199.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-1,2-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82372990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).