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

C17H19NO3S — CID 59786254

IUPAC2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCC2CCC2)c(Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C17H19NO3S/c1-11-5-6-15(21-9-12-3-2-4-12)13(7-11)8-16-18-14(10-22-16)17(19)20/h5-7,10,12H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyAKRRZZYYILUJRD-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.92
Rot. Bonds6

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

2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59786254) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59786254
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCC2CCC2)c(Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C17H19NO3S/c1-11-5-6-15(21-9-12-3-2-4-12)13(7-11)8-16-18-14(10-22-16)17(19)20/h5-7,10,12H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyAKRRZZYYILUJRD-UHFFFAOYSA-N
XLogP3.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786265
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
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 163445844
[2-(cyclopentylmethoxy)-5-methylphenyl]methanol
CID 63325672
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043
2-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117379136
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
4-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]piperidine
CID 117436667
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[[(3-cyclopentyloxy-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 59786254) is 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(OCC2CCC2)c(Cc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AKRRZZYYILUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-5-6-15(21-9-12-3-2-4-12)13(7-11)8-16-18-14(10-22-16)17(19)20/h5-7,10,12H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclobutylmethoxy)-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59786254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).