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

C15H18N2O4S — CID 2902543

IUPAC3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C15H18N2O4S/c1-4-5-16-13-17-10(7-22-13)14(3)8-15(12(19)21-14)6-9(2)20-11(15)18/h4,7,9H,1,5-6,8H2,2-3H3,(H,16,17)
InChIKeyIXSBSEMYWIQIBO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.22
Rot. Bonds4

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

3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2902543) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2902543
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESC=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C15H18N2O4S/c1-4-5-16-13-17-10(7-22-13)14(3)8-15(12(19)21-14)6-9(2)20-11(15)18/h4,7,9H,1,5-6,8H2,2-3H3,(H,16,17)
InChIKeyIXSBSEMYWIQIBO-UHFFFAOYSA-N
XLogP2.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2902543) is 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is C=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is IXSBSEMYWIQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-5-16-13-17-10(7-22-13)14(3)8-15(12(19)21-14)6-9(2)20-11(15)18/h4,7,9H,1,5-6,8H2,2-3H3,(H,16,17).
What are the key properties of 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 322.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2902543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).