2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

C15H16N2O3S — CID 168719750

IUPAC2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCOc1ccc(Cc2sc(N)nc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
InChIKeyALYKRFVTKKHDOO-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.97
Rot. Bonds7

About 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 168719750) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID168719750
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCOc1ccc(Cc2sc(N)nc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
InChIKeyALYKRFVTKKHDOO-UHFFFAOYSA-N
XLogP2.97
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid (CID 168719750) is 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid is C=CCCOc1ccc(Cc2sc(N)nc2C(=O)O)cc1.
What is the InChIKey of 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ALYKRFVTKKHDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19).
What are the key properties of 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 168719750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).