2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid

C9H9F3N2O3S — CID 84558017

IUPAC2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-2-4(8(16)17)14-7(15)5-6(9(10,11)12)13-3-18-5/h3-4H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHLKDDXWCDSIJC-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.75
Rot. Bonds4

About 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid

2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid (PubChem CID 84558017) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
PubChem CID84558017
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-2-4(8(16)17)14-7(15)5-6(9(10,11)12)13-3-18-5/h3-4H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHLKDDXWCDSIJC-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid (CID 84558017) is 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid is CCC(NC(=O)c1scnc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The InChIKey is YHLKDDXWCDSIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-2-4(8(16)17)14-7(15)5-6(9(10,11)12)13-3-18-5/h3-4H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid has a molecular weight of 282.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 84558017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).