3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid

C14H15NO2S — CID 82121712

IUPAC3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCc1ccc(-c2csc(C(C)CC(=O)O)n2)cc1
InChIInChI=1S/C14H15NO2S/c1-9-3-5-11(6-4-9)12-8-18-14(15-12)10(2)7-13(16)17/h3-6,8,10H,7H2,1-2H3,(H,16,17)
InChIKeyXGTHAQOUSMTQHS-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.70
Rot. Bonds4

About 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid

3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 82121712) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID82121712
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCc1ccc(-c2csc(C(C)CC(=O)O)n2)cc1
InChIInChI=1S/C14H15NO2S/c1-9-3-5-11(6-4-9)12-8-18-14(15-12)10(2)7-13(16)17/h3-6,8,10H,7H2,1-2H3,(H,16,17)
InChIKeyXGTHAQOUSMTQHS-UHFFFAOYSA-N
XLogP3.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
3-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 116965041
3-methyl-2-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116967222
3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid
CID 116965749
4-[2-[(1S)-1-(dimethylamino)ethyl]-1,3-thiazol-4-yl]benzoic acid
CID 58256969
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
CID 122006908
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
N-[(2R)-4-[4-[2-[(2R)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 95142326
4-phenyl-2-propan-2-yl-1,3-thiazole
CID 604821

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid (CID 82121712) is 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid is Cc1ccc(-c2csc(C(C)CC(=O)O)n2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is XGTHAQOUSMTQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-3-5-11(6-4-9)12-8-18-14(15-12)10(2)7-13(16)17/h3-6,8,10H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 82121712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).