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

C20H22N2O5S — CID 4979149

IUPAC3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyKYYVBBLTLAJUJO-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.77
Rot. Bonds4

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

3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 4979149) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID4979149
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCOc1ccccc1Nc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyKYYVBBLTLAJUJO-UHFFFAOYSA-N
XLogP3.77
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.77
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-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 4979149) is 3-[2-(2-methoxyanilino)-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-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is COc1ccccc1Nc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is KYYVBBLTLAJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 402.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 4979149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).