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

C19H20N2O4S — CID 2900589

IUPAC3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccc(Nc2nc(C3(C)CC4(CC(C)OC4=O)C(=O)O3)cs2)cc1
InChIInChI=1S/C19H20N2O4S/c1-11-4-6-13(7-5-11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21)
InChIKeyRQAIBCBLYLKLAH-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.68
Rot. Bonds3

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

3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2900589) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2900589
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccc(Nc2nc(C3(C)CC4(CC(C)OC4=O)C(=O)O3)cs2)cc1
InChIInChI=1S/C19H20N2O4S/c1-11-4-6-13(7-5-11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21)
InChIKeyRQAIBCBLYLKLAH-UHFFFAOYSA-N
XLogP3.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.68
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 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2900589) is 3,8-dimethyl-3-[2-(4-methylanilino)-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-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is Cc1ccc(Nc2nc(C3(C)CC4(CC(C)OC4=O)C(=O)O3)cs2)cc1.
What is the InChIKey of 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is RQAIBCBLYLKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-11-4-6-13(7-5-11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21).
What are the key properties of 3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,8-dimethyl-3-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 372.45 g/mol, XLogP of 3.68, 3 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-(4-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2900589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).