4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid

C16H19NO2S — CID 145363135

IUPAC4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCc1ccc(-c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16-17-11(2)14(20-16)5-4-6-15(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyWZFAIPFUQRCCKA-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.09
Rot. Bonds6

About 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid

4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 145363135) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID145363135
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCCc1ccc(-c2nc(C)c(CCCC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16-17-11(2)14(20-16)5-4-6-15(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyWZFAIPFUQRCCKA-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]propanoate
CID 145363237
[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanol
CID 82044101
4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid
CID 116885461
3-[4-cyclopropyl-2-(4-ethylphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82437399
4-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 83893330
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-ethylbenzenesulfonamide
CID 20965733
N,N-diethyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)acetamide
CID 110328872
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 23614487
2-(4-chlorophenyl)-5-ethyl-4-methyl-1,3-thiazole
CID 58936530
3-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
CID 116884759
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid (CID 145363135) is 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid is CCc1ccc(-c2nc(C)c(CCCC(=O)O)s2)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is WZFAIPFUQRCCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-12-7-9-13(10-8-12)16-17-11(2)14(20-16)5-4-6-15(18)19/h7-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid?
4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 145363135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).