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

C26H23BrN2O7S — CID 2255334

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

ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2255334) has the molecular formula C26H23BrN2O7S and a molecular weight of 587.45 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2255334
• Molecular Formula: C26H23BrN2O7S
• Molecular Weight: 587.45 g/mol
• Exact Mass: 586.04
• IUPAC Name: ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H23BrN2O7S/c1-5-34-25(31)22-13(2)28-26-29(23(22)14-6-7-17(32-3)18(8-14)33-4)24(30)21(37-26)10-15-9-19-20(11-16(15)27)36-12-35-19/h6-11,23H,5,12H2,1-4H3/b21-10-/t23-/m1/s1
• InChIKey: WLAQDVPYQDRDGF-YVLHRROSSA-N
• XLogP: 3.31
• 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	587.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2255334) is ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is WLAQDVPYQDRDGF-YVLHRROSSA-N. The full InChI is InChI=1S/C26H23BrN2O7S/c1-5-34-25(31)22-13(2)28-26-29(23(22)14-6-7-17(32-3)18(8-14)33-4)24(30)21(37-26)10-15-9-19-20(11-16(15)27)36-12-35-19/h6-11,23H,5,12H2,1-4H3/b21-10-/t23-/m1/s1.

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

ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2255334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).