ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H34N4O5S — CID 126169681

About ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126169681) has the molecular formula C37H34N4O5S and a molecular weight of 646.77 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126169681
• Molecular Formula: C37H34N4O5S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.22
• IUPAC Name: ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C37H34N4O5S/c1-3-46-36(44)32-33(24-12-5-4-6-13-24)38-37-41(34(32)25-14-11-15-27(20-25)45-2)35(43)30(47-37)21-26-22-40(29-17-8-7-16-28(26)29)23-31(42)39-18-9-10-19-39/h4-8,11-17,20-22,34H,3,9-10,18-19,23H2,1-2H3/b30-21+/t34-/m1/s1
• InChIKey: QZLDFNFGPWZGJF-FMSLYGATSA-N
• XLogP: 4.52
• TPSA: 95.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126169681) is ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QZLDFNFGPWZGJF-FMSLYGATSA-N. The full InChI is InChI=1S/C37H34N4O5S/c1-3-46-36(44)32-33(24-12-5-4-6-13-24)38-37-41(34(32)25-14-11-15-27(20-25)45-2)35(43)30(47-37)21-26-22-40(29-17-8-7-16-28(26)29)23-31(42)39-18-9-10-19-39/h4-8,11-17,20-22,34H,3,9-10,18-19,23H2,1-2H3/b30-21+/t34-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.77 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126169681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).