ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24N2O7S — CID 1037242

About ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1037242) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1037242
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C26H24N2O7S/c1-5-33-25(30)22-14(2)27-26-28(23(22)17-8-7-16(31-3)12-19(17)32-4)24(29)21(36-26)11-15-6-9-18-20(10-15)35-13-34-18/h6-12,23H,5,13H2,1-4H3/t23-/m1/s1
• InChIKey: QOILFRKAJBWDCB-HSZRJFAPSA-N
• XLogP: 2.54
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1037242) is ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QOILFRKAJBWDCB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-5-33-25(30)22-14(2)27-26-28(23(22)17-8-7-16(31-3)12-19(17)32-4)24(29)21(36-26)11-15-6-9-18-20(10-15)35-13-34-18/h6-12,23H,5,13H2,1-4H3/t23-/m1/s1.

What are the key properties of ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1037242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).