[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate

C12H9FN2O3S — CID 22415290

IUPAC[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate
SMILESNc1nc(CC(=O)OC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C12H9FN2O3S/c13-8-3-1-7(2-4-8)11(17)18-10(16)5-9-6-19-12(14)15-9/h1-4,6H,5H2,(H2,14,15)
InChIKeyTXDKZQNIONLAKD-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.79
Rot. Bonds3

About [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate

[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate (PubChem CID 22415290) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate
PubChem CID22415290
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate
SMILESNc1nc(CC(=O)OC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C12H9FN2O3S/c13-8-3-1-7(2-4-8)11(17)18-10(16)5-9-6-19-12(14)15-9/h1-4,6H,5H2,(H2,14,15)
InChIKeyTXDKZQNIONLAKD-UHFFFAOYSA-N
XLogP1.79
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate?
The IUPAC name of [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate (CID 22415290) is [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate?
The canonical SMILES for [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate is Nc1nc(CC(=O)OC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate?
The InChIKey is TXDKZQNIONLAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-8-3-1-7(2-4-8)11(17)18-10(16)5-9-6-19-12(14)15-9/h1-4,6H,5H2,(H2,14,15).
What are the key properties of [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate?
[2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-1,3-thiazol-4-yl)acetyl] 4-fluorobenzoate is sourced from PubChem (CID 22415290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).