3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid

C7H7F3N4O3S — CID 114913269

IUPAC3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)Nc1cnns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O3S/c1-6(4(15)16,7(8,9)10)13-5(17)12-3-2-11-14-18-3/h2H,1H3,(H,15,16)(H2,12,13,17)
InChIKeyVNJGHRBVWABLAQ-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.07
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid (PubChem CID 114913269) has the molecular formula C7H7F3N4O3S and a molecular weight of 284.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
PubChem CID114913269
Molecular FormulaC7H7F3N4O3S
Molecular Weight284.22 g/mol
Exact Mass284.02
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)Nc1cnns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O3S/c1-6(4(15)16,7(8,9)10)13-5(17)12-3-2-11-14-18-3/h2H,1H3,(H,15,16)(H2,12,13,17)
InChIKeyVNJGHRBVWABLAQ-UHFFFAOYSA-N
XLogP1.07
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1,2,3-Thiadiazol-5-yl)ureidoacetic acid
CID 114913165
2-[Thiadiazol-5-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114913199
1-(Thiadiazol-5-yl)-3-[1,1,1-trifluoro-3-hydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 167831574
(2S)-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104983000
(2R)-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104983008
(2R)-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 104983015
(2S)-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 104983016
2-Methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 114912998
2-(Thiadiazol-5-ylcarbamoylamino)propanoic acid
CID 114913011
2-[Propan-2-yl(thiadiazol-5-ylcarbamoyl)amino]acetic acid
CID 114913016
2-[Tert-butyl(thiadiazol-5-ylcarbamoyl)amino]acetic acid
CID 114913056
2-(Thiadiazol-5-ylcarbamoylamino)butanoic acid
CID 114913072

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid (CID 114913269) is 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid is CC(NC(=O)Nc1cnns1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The InChIKey is VNJGHRBVWABLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3S/c1-6(4(15)16,7(8,9)10)13-5(17)12-3-2-11-14-18-3/h2H,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid has a molecular weight of 284.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114913269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).