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

C12H14N2O4S — CID 3145186

IUPAC3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C12H14N2O4S/c1-6-3-12(8(15)17-6)5-11(2,18-9(12)16)7-4-19-10(13)14-7/h4,6H,3,5H2,1-2H3,(H2,13,14)
InChIKeyWIGKLQPOWNPCMI-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.21
Rot. Bonds1

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

3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 3145186) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID3145186
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1
InChIInChI=1S/C12H14N2O4S/c1-6-3-12(8(15)17-6)5-11(2,18-9(12)16)7-4-19-10(13)14-7/h4,6H,3,5H2,1-2H3,(H2,13,14)
InChIKeyWIGKLQPOWNPCMI-UHFFFAOYSA-N
XLogP1.21
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.21
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-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 3145186) is 3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-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-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC1CC2(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-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is WIGKLQPOWNPCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-6-3-12(8(15)17-6)5-11(2,18-9(12)16)7-4-19-10(13)14-7/h4,6H,3,5H2,1-2H3,(H2,13,14).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-amino-1,3-thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 282.32 g/mol, XLogP of 1.21, 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-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 3145186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).