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

C12H12N2O2S — CID 82226903

IUPAC4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(N)c2)c(C(=O)O)s1
InChIInChI=1S/C12H12N2O2S/c1-2-9-14-10(11(17-9)12(15)16)7-4-3-5-8(13)6-7/h3-6H,2,13H2,1H3,(H,15,16)
InChIKeyVAMPNXLBMDOAHZ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.65
Rot. Bonds3

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

4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226903) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID82226903
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(N)c2)c(C(=O)O)s1
InChIInChI=1S/C12H12N2O2S/c1-2-9-14-10(11(17-9)12(15)16)7-4-3-5-8(13)6-7/h3-6H,2,13H2,1H3,(H,15,16)
InChIKeyVAMPNXLBMDOAHZ-UHFFFAOYSA-N
XLogP2.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid (CID 82226903) is 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cccc(N)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VAMPNXLBMDOAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-9-14-10(11(17-9)12(15)16)7-4-3-5-8(13)6-7/h3-6H,2,13H2,1H3,(H,15,16).
What are the key properties of 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid?
4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-2-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).