methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24N2O6S — CID 6523414

About methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6523414) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6523414
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O
• InChI: InChI=1S/C26H24N2O6S/c1-5-33-20-13-17(11-12-19(20)34-16(3)29)14-21-24(30)28-23(18-9-7-6-8-10-18)22(25(31)32-4)15(2)27-26(28)35-21/h6-14,23H,5H2,1-4H3/b21-14-
• InChIKey: ZSWCAYGIIPVGKX-STZFKDTASA-N
• XLogP: 2.73
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6523414) is methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O.

What is the InChIKey of methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

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

What are the key properties of methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6523414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).