5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid

C14H16N2O3S — CID 103199894

IUPAC5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)c(N)s2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-3-8-19-10-6-4-9(5-7-10)13-16-11(14(17)18)12(15)20-13/h4-7H,2-3,8,15H2,1H3,(H,17,18)
InChIKeyVPCDQUWAGOUWCH-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.27
Rot. Bonds6

About 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid

5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 103199894) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID103199894
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)c(N)s2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-3-8-19-10-6-4-9(5-7-10)13-16-11(14(17)18)12(15)20-13/h4-7H,2-3,8,15H2,1H3,(H,17,18)
InChIKeyVPCDQUWAGOUWCH-UHFFFAOYSA-N
XLogP3.27
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 80503622
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20993428
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267
3-amino-4-(4-propoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485027
ethyl 2-(4-hexoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594268
5-amino-2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylic acid
CID 103199996
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 103199894) is 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid is CCCCOc1ccc(-c2nc(C(=O)O)c(N)s2)cc1.
What is the InChIKey of 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VPCDQUWAGOUWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-3-8-19-10-6-4-9(5-7-10)13-16-11(14(17)18)12(15)20-13/h4-7H,2-3,8,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid?
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103199894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).