3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

C8H7F3N2O3S — CID 84557737

IUPAC3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)6-5(17-3-13-6)7(16)12-2-1-4(14)15/h3H,1-2H2,(H,12,16)(H,14,15)
InChIKeyGUFGBFUGELURND-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.37
Rot. Bonds4

About 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 84557737) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID84557737
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)6-5(17-3-13-6)7(16)12-2-1-4(14)15/h3H,1-2H2,(H,12,16)(H,14,15)
InChIKeyGUFGBFUGELURND-UHFFFAOYSA-N
XLogP1.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 84557737) is 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1scnc1C(F)(F)F.
What is the InChIKey of 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is GUFGBFUGELURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c9-8(10,11)6-5(17-3-13-6)7(16)12-2-1-4(14)15/h3H,1-2H2,(H,12,16)(H,14,15).
What are the key properties of 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 84557737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).