2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H14F3N3O2S — CID 79798989

IUPAC2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2S/c1-8(2,3)5-14-7(19-16-5)15-9(4,6(17)18)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16)
InChIKeyHVTPQGYQSJNLHT-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.65
Rot. Bonds3

About 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798989) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798989
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2S/c1-8(2,3)5-14-7(19-16-5)15-9(4,6(17)18)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16)
InChIKeyHVTPQGYQSJNLHT-UHFFFAOYSA-N
XLogP2.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79798118
3,3,3-Trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79798290
2-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798369
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798532
3,3,3-Trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 79799268
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304293
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
2-Methyl-2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304323
2-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
CID 107304324
2-Cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798989) is 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(C)(C)c1nsc(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HVTPQGYQSJNLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-8(2,3)5-14-7(19-16-5)15-9(4,6(17)18)10(11,12)13/h1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).