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

C21H24N2O5S — CID 6620841

IUPAC3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCOc1ccc(Nc2nc(C3(C)CC4(CC(C)(C)OC4=O)C(=O)O3)cs2)cc1
InChIInChI=1S/C21H24N2O5S/c1-5-26-14-8-6-13(7-9-14)22-18-23-15(10-29-18)20(4)12-21(17(25)28-20)11-19(2,3)27-16(21)24/h6-10H,5,11-12H2,1-4H3,(H,22,23)
InChIKeyBYGJTQKRMDQOFX-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.16
Rot. Bonds5

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

3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 6620841) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID6620841
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCOc1ccc(Nc2nc(C3(C)CC4(CC(C)(C)OC4=O)C(=O)O3)cs2)cc1
InChIInChI=1S/C21H24N2O5S/c1-5-26-14-8-6-13(7-9-14)22-18-23-15(10-29-18)20(4)12-21(17(25)28-20)11-19(2,3)27-16(21)24/h6-10H,5,11-12H2,1-4H3,(H,22,23)
InChIKeyBYGJTQKRMDQOFX-UHFFFAOYSA-N
XLogP4.16
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 6620841) is 3-[2-(4-ethoxyanilino)-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-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCOc1ccc(Nc2nc(C3(C)CC4(CC(C)(C)OC4=O)C(=O)O3)cs2)cc1.
What is the InChIKey of 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is BYGJTQKRMDQOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-26-14-8-6-13(7-9-14)22-18-23-15(10-29-18)20(4)12-21(17(25)28-20)11-19(2,3)27-16(21)24/h6-10H,5,11-12H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 416.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 6620841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).