5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid

C9H11F3N2O2S — CID 115522392

IUPAC5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)3-1-2-4-13-7-6(8(15)16)14-5-17-7/h5,13H,1-4H2,(H,15,16)
InChIKeyWMWPVDXWHYYKHW-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.99
Rot. Bonds6

About 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid

5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115522392) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115522392
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)3-1-2-4-13-7-6(8(15)16)14-5-17-7/h5,13H,1-4H2,(H,15,16)
InChIKeyWMWPVDXWHYYKHW-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid (CID 115522392) is 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCCCCC(F)(F)F.
What is the InChIKey of 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is WMWPVDXWHYYKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c10-9(11,12)3-1-2-4-13-7-6(8(15)16)14-5-17-7/h5,13H,1-4H2,(H,15,16).
What are the key properties of 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).