methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O7S — CID 98143227

About methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143227) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143227
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1
• InChI: InChI=1S/C29H30N2O7S/c1-6-7-14-37-21-11-8-19(9-12-21)15-24-27(33)31-26(25(28(34)36-5)17(2)30-29(31)39-24)20-10-13-22(38-18(3)32)23(16-20)35-4/h8-13,15-16,26H,6-7,14H2,1-5H3/b24-15+/t26-/m1/s1
• InChIKey: BHNWLALMNLONQE-KMBIYUNPSA-N
• XLogP: 3.52
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143227) is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1.

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

The InChIKey is BHNWLALMNLONQE-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-6-7-14-37-21-11-8-19(9-12-21)15-24-27(33)31-26(25(28(34)36-5)17(2)30-29(31)39-24)20-10-13-22(38-18(3)32)23(16-20)35-4/h8-13,15-16,26H,6-7,14H2,1-5H3/b24-15+/t26-/m1/s1.

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

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).