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

C16H20N2O4S — CID 659495

IUPAC3,8,8-trimethyl-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)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C16H20N2O4S/c1-5-6-17-13-18-10(7-23-13)15(4)9-16(12(20)22-15)8-14(2,3)21-11(16)19/h5,7H,1,6,8-9H2,2-4H3,(H,17,18)
InChIKeyWEJPJKNIRSDDBM-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.62
Rot. Bonds4

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

3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 659495) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID659495
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3,8,8-trimethyl-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)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C16H20N2O4S/c1-5-6-17-13-18-10(7-23-13)15(4)9-16(12(20)22-15)8-14(2,3)21-11(16)19/h5,7H,1,6,8-9H2,2-4H3,(H,17,18)
InChIKeyWEJPJKNIRSDDBM-UHFFFAOYSA-N
XLogP2.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.62
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 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 659495) is 3,8,8-trimethyl-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 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,8,8-trimethyl-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)(C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is WEJPJKNIRSDDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-5-6-17-13-18-10(7-23-13)15(4)9-16(12(20)22-15)8-14(2,3)21-11(16)19/h5,7H,1,6,8-9H2,2-4H3,(H,17,18).
What are the key properties of 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 336.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).