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

C15H15NO4S — CID 82154844

IUPAC2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2cccc(C(=O)O)c2)sc1C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-4-11-13(15(19)20)21-12(16-11)8-9-5-3-6-10(7-9)14(17)18/h3,5-7H,2,4,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZPEYMQZIPFHXRJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.08
Rot. Bonds6

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

2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154844) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154844
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2cccc(C(=O)O)c2)sc1C(=O)O
InChIInChI=1S/C15H15NO4S/c1-2-4-11-13(15(19)20)21-12(16-11)8-9-5-3-6-10(7-9)14(17)18/h3,5-7H,2,4,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyZPEYMQZIPFHXRJ-UHFFFAOYSA-N
XLogP3.08
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
2-[(3-chloro-4-methoxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154226
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82155097
4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359672
2-(2-benzyl-4-propyl-1,3-thiazol-5-yl)propan-2-ol
CID 82431478
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
2-amino-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82225421
2-(5-bromothiophen-2-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359674

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 82154844) is 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(Cc2cccc(C(=O)O)c2)sc1C(=O)O.
What is the InChIKey of 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZPEYMQZIPFHXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-4-11-13(15(19)20)21-12(16-11)8-9-5-3-6-10(7-9)14(17)18/h3,5-7H,2,4,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).