3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid

C7H6F3N3O3S — CID 79795576

IUPAC3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cnns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3S/c1-6(5(15)16,7(8,9)10)12-4(14)3-2-11-13-17-3/h2H,1H3,(H,12,14)(H,15,16)
InChIKeyCDHYACPCQWKVFE-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.67
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid (PubChem CID 79795576) has the molecular formula C7H6F3N3O3S and a molecular weight of 269.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid
PubChem CID79795576
Molecular FormulaC7H6F3N3O3S
Molecular Weight269.20 g/mol
Exact Mass269.01
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1cnns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3S/c1-6(5(15)16,7(8,9)10)12-4(14)3-2-11-13-17-3/h2H,1H3,(H,12,14)(H,15,16)
InChIKeyCDHYACPCQWKVFE-UHFFFAOYSA-N
XLogP0.67
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid (CID 79795576) is 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid is CC(NC(=O)c1cnns1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid?
The InChIKey is CDHYACPCQWKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3S/c1-6(5(15)16,7(8,9)10)12-4(14)3-2-11-13-17-3/h2H,1H3,(H,12,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid has a molecular weight of 269.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(thiadiazole-5-carbonylamino)propanoic acid is sourced from PubChem (CID 79795576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).