2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C11H10N2O2S — CID 58326660

IUPAC2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(N)c2)sc1C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,12H2,1H3,(H,14,15)
InChIKeyGEEBOPXSOFCLBA-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.40
Rot. Bonds2

About 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 58326660) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID58326660
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(N)c2)sc1C(=O)O
InChIInChI=1S/C11H10N2O2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,12H2,1H3,(H,14,15)
InChIKeyGEEBOPXSOFCLBA-UHFFFAOYSA-N
XLogP2.40
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.40
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

5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
CID 107380226
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
2-[3-[(dimethylamino)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39161045
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393
4-methyl-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116887735
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
4-methyl-2-[3-(2-phenylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20991003
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70217023
4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226903

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 58326660) is 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(N)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GEEBOPXSOFCLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,12H2,1H3,(H,14,15).
What are the key properties of 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58326660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).