2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine

C12H17F3N2O2S2 — CID 106785085

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S2/c1-2-16-9(5-8-3-4-21(18,19)7-8)10-6-17-11(20-10)12(13,14)15/h6,8-9,16H,2-5,7H2,1H3
InChIKeyJOFXTUSYKJYODS-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.64
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 106785085) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID106785085
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(CC1CCS(=O)(=O)C1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N2O2S2/c1-2-16-9(5-8-3-4-21(18,19)7-8)10-6-17-11(20-10)12(13,14)15/h6,8-9,16H,2-5,7H2,1H3
InChIKeyJOFXTUSYKJYODS-UHFFFAOYSA-N
XLogP2.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine (CID 106785085) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine is CCNC(CC1CCS(=O)(=O)C1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is JOFXTUSYKJYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-2-16-9(5-8-3-4-21(18,19)7-8)10-6-17-11(20-10)12(13,14)15/h6,8-9,16H,2-5,7H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 342.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 106785085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).