3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

C18H23NO2S — CID 94761129

IUPAC3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Cc2ccc(C(C)(C)C)cc2)sc1CCC(=O)O
InChIInChI=1S/C18H23NO2S/c1-12-15(9-10-17(20)21)22-16(19-12)11-13-5-7-14(8-6-13)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,21)
InChIKeyUHBCMGNFQMRQTJ-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.36
Rot. Bonds5

About 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 94761129) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID94761129
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(Cc2ccc(C(C)(C)C)cc2)sc1CCC(=O)O
InChIInChI=1S/C18H23NO2S/c1-12-15(9-10-17(20)21)22-16(19-12)11-13-5-7-14(8-6-13)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,21)
InChIKeyUHBCMGNFQMRQTJ-UHFFFAOYSA-N
XLogP4.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82155097
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
2-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethanol
CID 83292082
2-[4-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82094233
3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82428468
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
2-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 82093697
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970111
3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82161879
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
2-[5-[(4-carbamoylphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970097

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 94761129) is 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(Cc2ccc(C(C)(C)C)cc2)sc1CCC(=O)O.
What is the InChIKey of 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is UHBCMGNFQMRQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-12-15(9-10-17(20)21)22-16(19-12)11-13-5-7-14(8-6-13)18(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 317.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 94761129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).