2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

C15H17NO2S — CID 82154835

IUPAC2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO2S/c1-3-4-12-14(15(17)18)19-13(16-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyPSLYKPOUSKGDAQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154835) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154835
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO2S/c1-3-4-12-14(15(17)18)19-13(16-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyPSLYKPOUSKGDAQ-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 82154835) is 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(Cc2ccc(C)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PSLYKPOUSKGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-4-12-14(15(17)18)19-13(16-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).