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

C13H13NO3S — CID 82028792

IUPAC4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(C(=O)O)sc2=O)cc1
InChIInChI=1S/C13H13NO3S/c1-8-3-5-10(6-4-8)7-14-9(2)11(12(15)16)18-13(14)17/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMBMVQWORXZHGCC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.27
Rot. Bonds3

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

4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid (PubChem CID 82028792) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid
PubChem CID82028792
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C)c(C(=O)O)sc2=O)cc1
InChIInChI=1S/C13H13NO3S/c1-8-3-5-10(6-4-8)7-14-9(2)11(12(15)16)18-13(14)17/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMBMVQWORXZHGCC-UHFFFAOYSA-N
XLogP2.27
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225317
4-methyl-3-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-2-oxo-1,3-thiazole-5-carboxamide
CID 46943550
4-methyl-3-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225342
3-benzyl-N-(4-methoxyphenyl)-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 129316336
3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990289
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 46942823
3-[2-(diethylamino)-2-oxoethyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225302
4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxopyridine-2-carboxylic acid
CID 114207382
3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 92936579
2,4-bis[(4-methylphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70926295
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295252
4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 63312573

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid (CID 82028792) is 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid is Cc1ccc(Cn2c(C)c(C(=O)O)sc2=O)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid?
The InChIKey is MBMVQWORXZHGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-3-5-10(6-4-8)7-14-9(2)11(12(15)16)18-13(14)17/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid?
4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)methyl]-2-oxo-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82028792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).