ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O8S — CID 129443957

About ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443957) has the molecular formula C28H31N3O8S and a molecular weight of 569.64 g/mol. Its IUPAC name is ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443957
• Molecular Formula: C28H31N3O8S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.18
• IUPAC Name: ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C28H31N3O8S/c1-6-38-27(33)23-16(2)29-28-31(24(23)17-13-19(34-3)25(36-5)20(14-17)35-4)26(32)21(40-28)15-18-7-8-22(39-18)30-9-11-37-12-10-30/h7-8,13-15,24H,6,9-12H2,1-5H3/t24-/m1/s1
• InChIKey: QLLQLDHUMNJZDL-XMMPIXPASA-N
• XLogP: 2.25
• TPSA: 113.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443957) is ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is QLLQLDHUMNJZDL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N3O8S/c1-6-38-27(33)23-16(2)29-28-31(24(23)17-13-19(34-3)25(36-5)20(14-17)35-4)26(32)21(40-28)15-18-7-8-22(39-18)30-9-11-37-12-10-30/h7-8,13-15,24H,6,9-12H2,1-5H3/t24-/m1/s1.

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

ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).