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

C13H14N2O3S — CID 82226849

IUPAC4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCc1nc(-c2cccc(N)c2)c(C(=O)O)s1
InChIInChI=1S/C13H14N2O3S/c1-18-6-5-10-15-11(12(19-10)13(16)17)8-3-2-4-9(14)7-8/h2-4,7H,5-6,14H2,1H3,(H,16,17)
InChIKeyHDTMAVQXWWOGTR-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.28
Rot. Bonds5

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

4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82226849) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82226849
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCc1nc(-c2cccc(N)c2)c(C(=O)O)s1
InChIInChI=1S/C13H14N2O3S/c1-18-6-5-10-15-11(12(19-10)13(16)17)8-3-2-4-9(14)7-8/h2-4,7H,5-6,14H2,1H3,(H,16,17)
InChIKeyHDTMAVQXWWOGTR-UHFFFAOYSA-N
XLogP2.28
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid (CID 82226849) is 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid is COCCc1nc(-c2cccc(N)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HDTMAVQXWWOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-6-5-10-15-11(12(19-10)13(16)17)8-3-2-4-9(14)7-8/h2-4,7H,5-6,14H2,1H3,(H,16,17).
What are the key properties of 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).