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

C23H28N2O5S — CID 3600731

IUPAC3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccccc1Nc1nc(C2(C)CC3(CC(COCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C23H28N2O5S/c1-14(2)10-28-11-16-9-23(19(26)29-16)13-22(4,30-20(23)27)18-12-31-21(25-18)24-17-8-6-5-7-15(17)3/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,24,25)
InChIKeyBJQVQKRYZUYLGC-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.33
Rot. Bonds7

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

3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 3600731) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID3600731
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCc1ccccc1Nc1nc(C2(C)CC3(CC(COCC(C)C)OC3=O)C(=O)O2)cs1
InChIInChI=1S/C23H28N2O5S/c1-14(2)10-28-11-16-9-23(19(26)29-16)13-22(4,30-20(23)27)18-12-31-21(25-18)24-17-8-6-5-7-15(17)3/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,24,25)
InChIKeyBJQVQKRYZUYLGC-UHFFFAOYSA-N
XLogP4.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.33
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-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 3600731) is 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is Cc1ccccc1Nc1nc(C2(C)CC3(CC(COCC(C)C)OC3=O)C(=O)O2)cs1.
What is the InChIKey of 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is BJQVQKRYZUYLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-14(2)10-28-11-16-9-23(19(26)29-16)13-22(4,30-20(23)27)18-12-31-21(25-18)24-17-8-6-5-7-15(17)3/h5-8,12,14,16H,9-11,13H2,1-4H3,(H,24,25).
What are the key properties of 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 444.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 3600731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).