methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26N2O6S — CID 3389301

About methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3389301) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3389301
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H26N2O6S/c1-19-26(30(36)38-3)27(22-11-13-23(14-12-22)29(35)37-2)33-28(34)25(40-31(33)32-19)17-20-9-15-24(16-10-20)39-18-21-7-5-4-6-8-21/h4-17,27H,18H2,1-3H3
• InChIKey: XAPQJBNNNNYRAC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3389301) is methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1ccc(C(=O)OC)cc1.

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

The InChIKey is XAPQJBNNNNYRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-19-26(30(36)38-3)27(22-11-13-23(14-12-22)29(35)37-2)33-28(34)25(40-31(33)32-19)17-20-9-15-24(16-10-20)39-18-21-7-5-4-6-8-21/h4-17,27H,18H2,1-3H3.

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

methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3389301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).