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

C27H26N2O7S — CID 5199269

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

ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5199269) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5199269
• Molecular Formula: C27H26N2O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-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)OCCO4)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H26N2O7S/c1-5-34-26(31)23-15(2)28-27-29(24(23)18-14-17(32-3)7-9-19(18)33-4)25(30)22(37-27)13-16-6-8-20-21(12-16)36-11-10-35-20/h6-9,12-14,24H,5,10-11H2,1-4H3
• InChIKey: LCBCLAOKKZZQCE-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5199269) is ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-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)OCCO4)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is LCBCLAOKKZZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-5-34-26(31)23-15(2)28-27-29(24(23)18-14-17(32-3)7-9-19(18)33-4)25(30)22(37-27)13-16-6-8-20-21(12-16)36-11-10-35-20/h6-9,12-14,24H,5,10-11H2,1-4H3.

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

ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5199269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).