ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H32N2O8S — CID 126118123

About ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126118123) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126118123
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C33H32N2O8S/c1-7-41-26-16-20(10-13-25(26)39-5)29-28(32(38)42-8-2)19(4)34-33-35(29)30(36)27(44-33)17-22-11-14-24(43-22)23-12-9-21(15-18(23)3)31(37)40-6/h9-17,29H,7-8H2,1-6H3/b27-17+/t29-/m0/s1
• InChIKey: CSSSUKDSOMVMIB-HRIDGTDGSA-N
• XLogP: 4.56
• TPSA: 118.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126118123) is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CSSSUKDSOMVMIB-HRIDGTDGSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-7-41-26-16-20(10-13-25(26)39-5)29-28(32(38)42-8-2)19(4)34-33-35(29)30(36)27(44-33)17-22-11-14-24(43-22)23-12-9-21(15-18(23)3)31(37)40-6/h9-17,29H,7-8H2,1-6H3/b27-17+/t29-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.69 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126118123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).