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

C27H26N2O7S — CID 3713964

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

ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3713964) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3713964
• Molecular Formula: C27H26N2O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H26N2O7S/c1-6-34-26(31)23-15(3)28-27-29(24(23)18-8-7-17(32-4)12-19(18)33-5)25(30)22(37-27)11-16-10-21-20(9-14(16)2)35-13-36-21/h7-12,24H,6,13H2,1-5H3
• InChIKey: YJDDAIUZWPNVSN-UHFFFAOYSA-N
• XLogP: 2.85
• 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	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3713964) is ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2C1c1ccc(OC)cc1OC.

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

The InChIKey is YJDDAIUZWPNVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-6-34-26(31)23-15(3)28-27-29(24(23)18-8-7-17(32-4)12-19(18)33-5)25(30)22(37-27)11-16-10-21-20(9-14(16)2)35-13-36-21/h7-12,24H,6,13H2,1-5H3.

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

ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3713964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).