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

C16H19NO2S — CID 114359522

IUPAC2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(C)c(C)c2)sc1C(=O)O
InChIInChI=1S/C16H19NO2S/c1-4-5-13-15(16(18)19)20-14(17-13)9-12-7-6-10(2)11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZANYFPUFYOAAHF-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.00
Rot. Bonds5

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

2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359522) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID114359522
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(C)c(C)c2)sc1C(=O)O
InChIInChI=1S/C16H19NO2S/c1-4-5-13-15(16(18)19)20-14(17-13)9-12-7-6-10(2)11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZANYFPUFYOAAHF-UHFFFAOYSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
4-ethyl-2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82154201
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
2-[(4-chlorophenyl)methyl]-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82431516
2-(4-bromo-2-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 103083519

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 114359522) is 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(Cc2ccc(C)c(C)c2)sc1C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZANYFPUFYOAAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-5-13-15(16(18)19)20-14(17-13)9-12-7-6-10(2)11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).