3-(3-methyl-1,2-thiazol-5-yl)butanoic acid

C8H11NO2S — CID 82602163

IUPAC3-(3-methyl-1,2-thiazol-5-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)sn1
InChIInChI=1S/C8H11NO2S/c1-5(3-8(10)11)7-4-6(2)9-12-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyIAGUTLMIXXMASA-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.03
Rot. Bonds3

About 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid

3-(3-methyl-1,2-thiazol-5-yl)butanoic acid (PubChem CID 82602163) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(3-methyl-1,2-thiazol-5-yl)butanoic acid
PubChem CID82602163
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(3-methyl-1,2-thiazol-5-yl)butanoic acid
SMILESCc1cc(C(C)CC(=O)O)sn1
InChIInChI=1S/C8H11NO2S/c1-5(3-8(10)11)7-4-6(2)9-12-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyIAGUTLMIXXMASA-UHFFFAOYSA-N
XLogP2.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-3-(3-methyl-1,2-thiazol-5-yl)propanoic acid
CID 165463783
5-Methyl-3-isothiazoleacetic acid
CID 14791280
3-Methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
CID 126985703
2-Hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexan-1-one
CID 153874466
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-(2-Methylpropyl)-1,2-thiazol-5-yl]acetic acid
CID 82372990
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
2-Cyclopropyl-2-(3-methyl-1,2-thiazol-5-yl)acetic acid
CID 82398842

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid (CID 82602163) is 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid is Cc1cc(C(C)CC(=O)O)sn1.
What is the InChIKey of 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The InChIKey is IAGUTLMIXXMASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(3-8(10)11)7-4-6(2)9-12-7/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
3-(3-methyl-1,2-thiazol-5-yl)butanoic acid has a molecular weight of 185.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 82602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).