2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid

C13H14N2O2S — CID 82548154

IUPAC2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(c1ccc(N)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N2O2S/c1-13(2,8-3-5-9(14)6-4-8)12-15-10(7-18-12)11(16)17/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeyGRSMVZPUJHVJEB-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.75
Rot. Bonds3

About 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82548154) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID82548154
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(c1ccc(N)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14N2O2S/c1-13(2,8-3-5-9(14)6-4-8)12-15-10(7-18-12)11(16)17/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeyGRSMVZPUJHVJEB-UHFFFAOYSA-N
XLogP2.75
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-4-yl]ethanone
CID 64770332
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155372
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-(5-hydroxy-2-methylpentan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 82155383
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
2-[1-(3-chlorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155371
2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155385
2-amino-2-[2-[2-(4-fluorophenyl)propan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 104527253
2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid
CID 116744386
2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 94760837
2-[(4-tert-butylphenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 28858371
2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380511

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 82548154) is 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(c1ccc(N)cc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GRSMVZPUJHVJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2,8-3-5-9(14)6-4-8)12-15-10(7-18-12)11(16)17/h3-7H,14H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82548154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).