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

C36H34BrN3O7S — CID 126164417

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126164417) has the molecular formula C36H34BrN3O7S and a molecular weight of 732.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126164417
• Molecular Formula: C36H34BrN3O7S
• Molecular Weight: 732.65 g/mol
• Exact Mass: 731.13
• IUPAC Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C36H34BrN3O7S/c1-4-46-35(43)31-32(23-10-6-5-7-11-23)38-36-40(33(31)25-20-24(37)13-15-26(25)44-2)34(42)29(48-36)19-22-12-14-27(28(18-22)45-3)47-21-30(41)39-16-8-9-17-39/h5-7,10-15,18-20,33H,4,8-9,16-17,21H2,1-3H3/b29-19-/t33-/m0/s1
• InChIKey: KIAXDSLLKOAMLP-LUOGPBCWSA-N
• XLogP: 4.72
• TPSA: 108.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126164417) is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)c(=O)n2[C@H]1c1cc(Br)ccc1OC.

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

The InChIKey is KIAXDSLLKOAMLP-LUOGPBCWSA-N. The full InChI is InChI=1S/C36H34BrN3O7S/c1-4-46-35(43)31-32(23-10-6-5-7-11-23)38-36-40(33(31)25-20-24(37)13-15-26(25)44-2)34(42)29(48-36)19-22-12-14-27(28(18-22)45-3)47-21-30(41)39-16-8-9-17-39/h5-7,10-15,18-20,33H,4,8-9,16-17,21H2,1-3H3/b29-19-/t33-/m0/s1.

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 732.65 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126164417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).