4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

C8H7F3N2O3S — CID 90338331

IUPAC4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)4-3-12-7(17-4)13-5(14)1-2-6(15)16/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyWAQWVLYKYLLWQZ-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.97
Rot. Bonds4

About 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (PubChem CID 90338331) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
PubChem CID90338331
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)4-3-12-7(17-4)13-5(14)1-2-6(15)16/h3H,1-2H2,(H,15,16)(H,12,13,14)
InChIKeyWAQWVLYKYLLWQZ-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (CID 90338331) is 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is O=C(O)CCC(=O)Nc1ncc(C(F)(F)F)s1.
What is the InChIKey of 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The InChIKey is WAQWVLYKYLLWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c9-8(10,11)4-3-12-7(17-4)13-5(14)1-2-6(15)16/h3H,1-2H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 90338331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).