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

C22H26N2O5S — CID 2868614

IUPAC3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H26N2O5S/c1-3-4-10-27-12-16-11-22(18(25)28-16)14-21(2,29-19(22)26)17-13-30-20(24-17)23-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3,(H,23,24)
InChIKeyLKTAAXAVMICVEO-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.17
Rot. Bonds8

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

3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 2868614) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID2868614
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H26N2O5S/c1-3-4-10-27-12-16-11-22(18(25)28-16)14-21(2,29-19(22)26)17-13-30-20(24-17)23-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3,(H,23,24)
InChIKeyLKTAAXAVMICVEO-UHFFFAOYSA-N
XLogP4.17
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.17
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)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 2868614) is 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is LKTAAXAVMICVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-4-10-27-12-16-11-22(18(25)28-16)14-21(2,29-19(22)26)17-13-30-20(24-17)23-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3,(H,23,24).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-(2-anilino-1,3-thiazol-4-yl)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 430.53 g/mol, XLogP of 4.17, 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)-8-(butoxymethyl)-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 2868614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).