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

C12H11NO2S — CID 82475569

IUPAC4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccccc1Cc1ncsc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)6-10-11(12(14)15)16-7-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyJVXIPSDZVZMZKI-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.74
Rot. Bonds3

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

4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82475569) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82475569
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccccc1Cc1ncsc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)6-10-11(12(14)15)16-7-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyJVXIPSDZVZMZKI-UHFFFAOYSA-N
XLogP2.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
4-pentyl-1,3-thiazole-5-carboxylic acid
CID 19885521
2-(2-methylphenyl)acetic acid
CID 67440217
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632
4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 19885536
5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110850663
4-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 70919678
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
6-(dimethylamino)-2-[(2-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82170163
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640956
3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96610767
2-(2-fluorophenyl)-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105079227

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 82475569) is 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is Cc1ccccc1Cc1ncsc1C(=O)O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JVXIPSDZVZMZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)6-10-11(12(14)15)16-7-13-10/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82475569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).