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

C23H28N2O5S — CID 2868582

IUPAC3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)CCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C23H28N2O5S/c1-15(2)9-10-28-12-17-11-23(19(26)29-17)14-22(3,30-20(23)27)18-13-31-21(25-18)24-16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,24,25)
InChIKeyOJATVTJDPVKGII-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.41
Rot. Bonds8

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

3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2868582) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2868582
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(C)CCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C23H28N2O5S/c1-15(2)9-10-28-12-17-11-23(19(26)29-17)14-22(3,30-20(23)27)18-13-31-21(25-18)24-16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,24,25)
InChIKeyOJATVTJDPVKGII-UHFFFAOYSA-N
XLogP4.41
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2868582) is 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-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-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC(C)CCOCC1CC2(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-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is OJATVTJDPVKGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15(2)9-10-28-12-17-11-23(19(26)29-17)14-22(3,30-20(23)27)18-13-31-21(25-18)24-16-7-5-4-6-8-16/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,24,25).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-anilino-1,3-thiazol-4-yl)-3-methyl-8-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 444.55 g/mol, XLogP of 4.41, 8 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-(3-methylbutoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2868582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).