3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid

C7H9F3N2O3S — CID 170912758

IUPAC3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid
SMILESNCCn1ccsc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2OS.C2HF3O2/c6-1-2-7-3-4-9-5(7)8;3-2(4,5)1(6)7/h3-4H,1-2,6H2;(H,6,7)
InChIKeyNVNUHRPRJZHSRA-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.50
Rot. Bonds2

About 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid

3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 170912758) has the molecular formula C7H9F3N2O3S and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID170912758
Molecular FormulaC7H9F3N2O3S
Molecular Weight258.22 g/mol
Exact Mass258.03
IUPAC Name3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid
SMILESNCCn1ccsc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2OS.C2HF3O2/c6-1-2-7-3-4-9-5(7)8;3-2(4,5)1(6)7/h3-4H,1-2,6H2;(H,6,7)
InChIKeyNVNUHRPRJZHSRA-UHFFFAOYSA-N
XLogP0.50
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid (CID 170912758) is 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid is NCCn1ccsc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NVNUHRPRJZHSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS.C2HF3O2/c6-1-2-7-3-4-9-5(7)8;3-2(4,5)1(6)7/h3-4H,1-2,6H2;(H,6,7).
What are the key properties of 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid?
3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 258.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1,3-thiazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170912758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).