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

C15H17NO3S — CID 95492613

IUPAC4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9(2)8-19-12-6-4-11(5-7-12)14-16-10(3)13(20-14)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyZDKJCYASUIQELO-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.85
Rot. Bonds5

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

4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 95492613) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID95492613
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9(2)8-19-12-6-4-11(5-7-12)14-16-10(3)13(20-14)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyZDKJCYASUIQELO-UHFFFAOYSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 95492613) is 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCC(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZDKJCYASUIQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9(2)8-19-12-6-4-11(5-7-12)14-16-10(3)13(20-14)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 95492613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).