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

C12H10N2O3S — CID 107380226

IUPAC5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2cccc(N)c2)nc1C(=O)O
InChIInChI=1S/C12H10N2O3S/c1-6(15)10-9(12(16)17)14-11(18-10)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,16,17)
InChIKeyJCDXXVIGRJXJFR-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.29
Rot. Bonds3

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

5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 107380226) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID107380226
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(-c2cccc(N)c2)nc1C(=O)O
InChIInChI=1S/C12H10N2O3S/c1-6(15)10-9(12(16)17)14-11(18-10)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,16,17)
InChIKeyJCDXXVIGRJXJFR-UHFFFAOYSA-N
XLogP2.29
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
5-acetyl-2-naphthalen-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696152
5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 136690611
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
5-acetyl-2-(2-amino-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 107380209
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696176
5-acetyl-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106696128
methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114358841
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 82226903
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
5-acetyl-2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696203

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid (CID 107380226) is 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(-c2cccc(N)c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JCDXXVIGRJXJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-6(15)10-9(12(16)17)14-11(18-10)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,16,17).
What are the key properties of 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107380226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).