4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid

C10H11F3N2O3S — CID 80656083

IUPAC4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)4-7(16)15-9-14-6(5-19-9)2-1-3-8(17)18/h5H,1-4H2,(H,17,18)(H,14,15,16)
InChIKeyYRCZJSSKIQSWCW-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.44
Rot. Bonds6

About 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80656083) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80656083
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)4-7(16)15-9-14-6(5-19-9)2-1-3-8(17)18/h5H,1-4H2,(H,17,18)(H,14,15,16)
InChIKeyYRCZJSSKIQSWCW-UHFFFAOYSA-N
XLogP2.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80656083) is 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)CC(F)(F)F)n1.
What is the InChIKey of 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is YRCZJSSKIQSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c11-10(12,13)4-7(16)15-9-14-6(5-19-9)2-1-3-8(17)18/h5H,1-4H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 296.27 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80656083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).