[3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

C22H21F3N2O4S — CID 20743336

About [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

[3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (PubChem CID 20743336) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
• PubChem CID: 20743336
• Molecular Formula: C22H21F3N2O4S
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.12
• IUPAC Name: [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
• SMILES: CCNC(=O)OC1=C(c2nc(-c3cccc(C(F)(F)F)c3)sc2C)C(=O)OC12CCCC2
• InChI: InChI=1S/C22H21F3N2O4S/c1-3-26-20(29)30-17-15(19(28)31-21(17)9-4-5-10-21)16-12(2)32-18(27-16)13-7-6-8-14(11-13)22(23,24)25/h6-8,11H,3-5,9-10H2,1-2H3,(H,26,29)
• InChIKey: AGHZEYHVGHAJAV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The IUPAC name of [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (CID 20743336) is [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

What is the SMILES notation for [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The canonical SMILES for [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is CCNC(=O)OC1=C(c2nc(-c3cccc(C(F)(F)F)c3)sc2C)C(=O)OC12CCCC2.

What is the InChIKey of [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

The InChIKey is AGHZEYHVGHAJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-3-26-20(29)30-17-15(19(28)31-21(17)9-4-5-10-21)16-12(2)32-18(27-16)13-7-6-8-14(11-13)22(23,24)25/h6-8,11H,3-5,9-10H2,1-2H3,(H,26,29).

What are the key properties of [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?

[3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate has a molecular weight of 466.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 20743336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).