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

C13H16N2O4S — CID 2902114

IUPAC3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1(C)CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C13H16N2O4S/c1-11(2)5-13(8(16)18-11)6-12(3,19-9(13)17)7-4-20-10(14)15-7/h4H,5-6H2,1-3H3,(H2,14,15)
InChIKeyYCLVBOXFEBJBML-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.60
Rot. Bonds1

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

3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2902114) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2902114
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1(C)CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C13H16N2O4S/c1-11(2)5-13(8(16)18-11)6-12(3,19-9(13)17)7-4-20-10(14)15-7/h4H,5-6H2,1-3H3,(H2,14,15)
InChIKeyYCLVBOXFEBJBML-UHFFFAOYSA-N
XLogP1.60
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2902114) is 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC1(C)CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is YCLVBOXFEBJBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-11(2)5-13(8(16)18-11)6-12(3,19-9(13)17)7-4-20-10(14)15-7/h4H,5-6H2,1-3H3,(H2,14,15).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 296.35 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2902114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).