2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid

C7H6F2N2O3S — CID 84727224

IUPAC2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid
SMILESCC(=O)Nc1ncc(C(F)(F)C(=O)O)s1
InChIInChI=1S/C7H6F2N2O3S/c1-3(12)11-6-10-2-4(15-6)7(8,9)5(13)14/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyPVPURRXTPHBYHU-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.28
Rot. Bonds3

About 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid

2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid (PubChem CID 84727224) has the molecular formula C7H6F2N2O3S and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid
PubChem CID84727224
Molecular FormulaC7H6F2N2O3S
Molecular Weight236.20 g/mol
Exact Mass236.01
IUPAC Name2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid
SMILESCC(=O)Nc1ncc(C(F)(F)C(=O)O)s1
InChIInChI=1S/C7H6F2N2O3S/c1-3(12)11-6-10-2-4(15-6)7(8,9)5(13)14/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyPVPURRXTPHBYHU-UHFFFAOYSA-N
XLogP1.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid (CID 84727224) is 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid is CC(=O)Nc1ncc(C(F)(F)C(=O)O)s1.
What is the InChIKey of 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid?
The InChIKey is PVPURRXTPHBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O3S/c1-3(12)11-6-10-2-4(15-6)7(8,9)5(13)14/h2H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid?
2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid has a molecular weight of 236.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 84727224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).