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

C22H26N2O6S — CID 15992198

IUPAC3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4OC)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H26N2O6S/c1-4-9-28-11-14-10-22(18(25)29-14)13-21(2,30-19(22)26)17-12-31-20(24-17)23-15-7-5-6-8-16(15)27-3/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,24)
InChIKeyLHQPWHRGXPYDGT-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.79
Rot. Bonds8

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

3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 15992198) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID15992198
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4OC)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H26N2O6S/c1-4-9-28-11-14-10-22(18(25)29-14)13-21(2,30-19(22)26)17-12-31-20(24-17)23-15-7-5-6-8-16(15)27-3/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,24)
InChIKeyLHQPWHRGXPYDGT-UHFFFAOYSA-N
XLogP3.79
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 15992198) is 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-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-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4OC)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is LHQPWHRGXPYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-9-28-11-14-10-22(18(25)29-14)13-21(2,30-19(22)26)17-12-31-20(24-17)23-15-7-5-6-8-16(15)27-3/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 446.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 15992198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).