7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C15H21F3N2O3S2 — CID 155831298

About 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155831298) has the molecular formula C15H21F3N2O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155831298
• Molecular Formula: C15H21F3N2O3S2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.09
• IUPAC Name: 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: CCOC1CSC2(C1)CN(Cc1scnc1C)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H20N2OS2.C2HF3O2/c1-3-16-11-4-13(18-6-11)7-15(8-13)5-12-10(2)14-9-17-12;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3;(H,6,7)
• InChIKey: OJSILUCANAZXFO-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155831298) is 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is OJSILUCANAZXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2.C2HF3O2/c1-3-16-11-4-13(18-6-11)7-15(8-13)5-12-10(2)14-9-17-12;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3;(H,6,7).

What are the key properties of 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 398.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).