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

C21H24N2O5S — CID 2868581

IUPAC3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C21H24N2O5S/c1-3-9-26-11-15-10-21(17(24)27-15)13-20(2,28-18(21)25)16-12-29-19(23-16)22-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3,(H,22,23)
InChIKeySYFVSULCXIZWHH-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.78
Rot. Bonds7

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

3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2868581) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2868581
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C21H24N2O5S/c1-3-9-26-11-15-10-21(17(24)27-15)13-20(2,28-18(21)25)16-12-29-19(23-16)22-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3,(H,22,23)
InChIKeySYFVSULCXIZWHH-UHFFFAOYSA-N
XLogP3.78
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{2-[(3-Methoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2952635
3-Methyl-3-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3600731
3-{2-[(2-Chlorophenyl)amino]-1,3-thiazol-4-yl}-3-methyl-8-[(pentyloxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 4673893
5-Methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-propan-2-yloxolan-2-one
CID 2871807
3-{2-[(4-Ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 6620841
(5S)-3-(2-((2-chlorophenyl)amino)thiazol-4-yl)-8-((isopentyloxy)methyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 16410635
3,8-Dimethyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2900589
5-methyl-5-{(2Z)-2-[(3-methylphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-3-propyldihydrofuran-2(3H)-one
CID 2900688
3,8-Dimethyl-3-(2-(phenylamino)thiazol-4-yl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 2900886
3-(2-((2-Methoxyphenyl)amino)thiazol-4-yl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 3754686
3-[2-(2-Methoxyanilino)-1,3-thiazol-4-yl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 4979149
5-ethyl-5-{2-[(2-methylphenyl)amino]-1,3-thiazol-4-yl}dihydrofuran-2(3H)-one
CID 2863079

Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2868581) is 3-(2-anilino-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-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is SYFVSULCXIZWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-9-26-11-15-10-21(17(24)27-15)13-20(2,28-18(21)25)16-12-29-19(23-16)22-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 416.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2868581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).