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

C26H24N2O6S — CID 2289869

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2289869) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2289869
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O6S/c1-5-32-25(30)22-15(3)27-26-28(23(22)17-8-9-18-20(12-17)34-13-33-18)24(29)21(35-26)11-16-7-6-14(2)19(10-16)31-4/h6-12,23H,5,13H2,1-4H3/b21-11-/t23-/m1/s1
• InChIKey: XFMUERNMRGROMZ-GSOQPGDSSA-N
• XLogP: 2.84
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2289869) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is XFMUERNMRGROMZ-GSOQPGDSSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-5-32-25(30)22-15(3)27-26-28(23(22)17-8-9-18-20(12-17)34-13-33-18)24(29)21(35-26)11-16-7-6-14(2)19(10-16)31-4/h6-12,23H,5,13H2,1-4H3/b21-11-/t23-/m1/s1.

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

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2289869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).