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

C17H21NO3S — CID 59786265

IUPAC2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCCC(C)C)c(Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C17H21NO3S/c1-11(2)6-7-21-15-5-4-12(3)8-13(15)9-16-18-14(10-22-16)17(19)20/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyYSIQVDQIJBPLFO-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.17
Rot. Bonds7

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

2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59786265) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59786265
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCCC(C)C)c(Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C17H21NO3S/c1-11(2)6-7-21-15-5-4-12(3)8-13(15)9-16-18-14(10-22-16)17(19)20/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyYSIQVDQIJBPLFO-UHFFFAOYSA-N
XLogP4.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786254
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
2-[[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786429
2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244720
1-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245210
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
2-[(2,5-difluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 82482171
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 59786265) is 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(OCCC(C)C)c(Cc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YSIQVDQIJBPLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11(2)6-7-21-15-5-4-12(3)8-13(15)9-16-18-14(10-22-16)17(19)20/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59786265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).