(2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C26H26N2O5S — CID 1239047

About (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 1239047) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 1239047
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)cc1OC
• InChI: InChI=1S/C26H26N2O5S/c1-6-33-20-12-11-17(13-21(20)32-5)14-22-25(30)28-24(18-9-7-8-10-19(18)31-4)23(16(3)29)15(2)27-26(28)34-22/h7-14,24H,6H2,1-5H3/b22-14-/t24-/m1/s1
• InChIKey: XIBBXTXJXDDXSQ-IGSWSUAKSA-N
• XLogP: 3.24
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 1239047) is (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)cc1OC.

What is the InChIKey of (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is XIBBXTXJXDDXSQ-IGSWSUAKSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-6-33-20-12-11-17(13-21(20)32-5)14-22-25(30)28-24(18-9-7-8-10-19(18)31-4)23(16(3)29)15(2)27-26(28)34-22/h7-14,24H,6H2,1-5H3/b22-14-/t24-/m1/s1.

What are the key properties of (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 478.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 1239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).