3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid

C15H15NO4S — CID 82155097

IUPAC3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCc1nc(Cc2cccc(C(=O)O)c2)sc1CCC(=O)O
InChIInChI=1S/C15H15NO4S/c1-9-12(5-6-14(17)18)21-13(16-9)8-10-3-2-4-11(7-10)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyYOSNXEAEHSUAAA-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.76
Rot. Bonds6

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

3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 82155097) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID82155097
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESCc1nc(Cc2cccc(C(=O)O)c2)sc1CCC(=O)O
InChIInChI=1S/C15H15NO4S/c1-9-12(5-6-14(17)18)21-13(16-9)8-10-3-2-4-11(7-10)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyYOSNXEAEHSUAAA-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94761129
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844
2-(2-benzyl-4-methyl-1,3-thiazol-5-yl)ethanol
CID 83292082
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-(2-benzhydryl-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82161879
propan-2-yl 3-[[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]methyl]benzoate
CID 83970180
5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
CID 59823745
3-[2-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94760768
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid (CID 82155097) is 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid is Cc1nc(Cc2cccc(C(=O)O)c2)sc1CCC(=O)O.
What is the InChIKey of 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is YOSNXEAEHSUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-12(5-6-14(17)18)21-13(16-9)8-10-3-2-4-11(7-10)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid?
3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 82155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).