3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C15H20N2O5S — CID 539683

IUPAC3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)
InChIKeyUVBVHSSYOFXGJL-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.62
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 539683) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID539683
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17)
InChIKeyUVBVHSSYOFXGJL-UHFFFAOYSA-N
XLogP1.62
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 539683) is 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is UVBVHSSYOFXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-4-20-6-9-5-15(11(18)21-9)8-14(2,22-12(15)19)10-7-23-13(16)17-10/h7,9H,3-6,8H2,1-2H3,(H2,16,17).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 340.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 539683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).