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

C14H15NO2S — CID 22003636

IUPAC2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(CCc2nc(C)sc2C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c1-9-4-3-5-11(8-9)6-7-12-13(14(16)17)18-10(2)15-12/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyWESMXQKPKSOCQN-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.24
Rot. Bonds4

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

2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 22003636) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID22003636
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(CCc2nc(C)sc2C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c1-9-4-3-5-11(8-9)6-7-12-13(14(16)17)18-10(2)15-12/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyWESMXQKPKSOCQN-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919717
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
2-(N,3-dimethylanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62765123
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid (CID 22003636) is 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1cccc(CCc2nc(C)sc2C(=O)O)c1.
What is the InChIKey of 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WESMXQKPKSOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-4-3-5-11(8-9)6-7-12-13(14(16)17)18-10(2)15-12/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).