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

C11H15F3N2O2S2 — CID 106783587

IUPACN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N2O2S2/c1-2-15-9(7-3-4-20(17,18)6-7)8-5-16-10(19-8)11(12,13)14/h5,7,9,15H,2-4,6H2,1H3
InChIKeyIUOIFPHFKRQEJK-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.25
Rot. Bonds4

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

N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 106783587) has the molecular formula C11H15F3N2O2S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID106783587
Molecular FormulaC11H15F3N2O2S2
Molecular Weight328.38 g/mol
Exact Mass328.05
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N2O2S2/c1-2-15-9(7-3-4-20(17,18)6-7)8-5-16-10(19-8)11(12,13)14/h5,7,9,15H,2-4,6H2,1H3
InChIKeyIUOIFPHFKRQEJK-UHFFFAOYSA-N
XLogP2.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 106783587) is N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNC(c1cnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is IUOIFPHFKRQEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S2/c1-2-15-9(7-3-4-20(17,18)6-7)8-5-16-10(19-8)11(12,13)14/h5,7,9,15H,2-4,6H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 328.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 106783587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).