ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H36ClN3O7S — CID 126181526

About ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126181526) has the molecular formula C33H36ClN3O7S and a molecular weight of 654.19 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126181526
• Molecular Formula: C33H36ClN3O7S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.20
• IUPAC Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C33H36ClN3O7S/c1-5-9-23-29(32(40)43-6-2)30(22-18-21(34)11-13-24(22)41-3)37-31(39)27(45-33(37)35-23)17-20-10-12-25(26(16-20)42-4)44-19-28(38)36-14-7-8-15-36/h10-13,16-18,30H,5-9,14-15,19H2,1-4H3/b27-17-/t30-/m1/s1
• InChIKey: ZJJLYBWELIZANU-KOBOZNMDSA-N
• XLogP: 4.25
• TPSA: 108.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126181526) is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZJJLYBWELIZANU-KOBOZNMDSA-N. The full InChI is InChI=1S/C33H36ClN3O7S/c1-5-9-23-29(32(40)43-6-2)30(22-18-21(34)11-13-24(22)41-3)37-31(39)27(45-33(37)35-23)17-20-10-12-25(26(16-20)42-4)44-19-28(38)36-14-7-8-15-36/h10-13,16-18,30H,5-9,14-15,19H2,1-4H3/b27-17-/t30-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 654.19 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).