2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

C15H15NO4S — CID 82155372

IUPAC2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1ccc(C(=O)O)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H15NO4S/c1-15(2,14-16-11(8-21-14)13(19)20)7-9-3-5-10(6-4-9)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNZVWFXSUYDFRTG-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.06
Rot. Bonds5

About 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82155372) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID82155372
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1ccc(C(=O)O)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H15NO4S/c1-15(2,14-16-11(8-21-14)13(19)20)7-9-3-5-10(6-4-9)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNZVWFXSUYDFRTG-UHFFFAOYSA-N
XLogP3.06
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 82155372) is 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(Cc1ccc(C(=O)O)cc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NZVWFXSUYDFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-15(2,14-16-11(8-21-14)13(19)20)7-9-3-5-10(6-4-9)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82155372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).