2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid

C17H21NO3S — CID 94760820

IUPAC2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCCCC(C)(C)c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-5-7-13(8-6-12)21-10-4-9-17(2,3)16-18-14(11-22-16)15(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyKULXFGRLULSDGW-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.29
Rot. Bonds7

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

2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94760820) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID94760820
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(OCCCC(C)(C)c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-5-7-13(8-6-12)21-10-4-9-17(2,3)16-18-14(11-22-16)15(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyKULXFGRLULSDGW-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-hydroxy-2-methylpentan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 82155383
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22682280
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155372
5-methyl-1-[2-(4-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301522
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22680749
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 94760820) is 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(OCCCC(C)(C)c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KULXFGRLULSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-5-7-13(8-6-12)21-10-4-9-17(2,3)16-18-14(11-22-16)15(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94760820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).