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

C31H26N2O6S — CID 5117738

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

ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5117738) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5117738
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Oc4ccccc4)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C31H26N2O6S/c1-4-38-30(36)26-19(2)32-31-33(27(26)21-13-15-22(16-14-21)29(35)37-3)28(34)25(40-31)18-20-9-8-12-24(17-20)39-23-10-6-5-7-11-23/h5-18,27H,4H2,1-3H3
• InChIKey: LMQCJJZZQJMUDR-UHFFFAOYSA-N
• XLogP: 4.38
• 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	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5117738) is ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Oc4ccccc4)c3)c(=O)n2C1c1ccc(C(=O)OC)cc1.

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

The InChIKey is LMQCJJZZQJMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-4-38-30(36)26-19(2)32-31-33(27(26)21-13-15-22(16-14-21)29(35)37-3)28(34)25(40-31)18-20-9-8-12-24(17-20)39-23-10-6-5-7-11-23/h5-18,27H,4H2,1-3H3.

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

ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).