ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22N2O7S — CID 23765982

About ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23765982) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23765982
• Molecular Formula: C25H22N2O7S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.11
• IUPAC Name: ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=NC1c1cc(OC)ccc1O
• InChI: InChI=1S/C25H22N2O7S/c1-4-32-24(30)21-13(2)27-23(29)20(10-14-5-8-18-19(9-14)34-12-33-18)35-25(27)26-22(21)16-11-15(31-3)6-7-17(16)28/h5-11,22,28H,4,12H2,1-3H3
• InChIKey: NFDAOBSDXLZZIM-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23765982) is ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=NC1c1cc(OC)ccc1O.

What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NFDAOBSDXLZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-4-32-24(30)21-13(2)27-23(29)20(10-14-5-8-18-19(9-14)34-12-33-18)35-25(27)26-22(21)16-11-15(31-3)6-7-17(16)28/h5-11,22,28H,4,12H2,1-3H3.

What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-(2-hydroxy-5-methoxyphenyl)-5-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23765982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).