methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27BrN2O5S — CID 126043443

About methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043443) has the molecular formula C31H27BrN2O5S and a molecular weight of 619.54 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043443
• Molecular Formula: C31H27BrN2O5S
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.08
• IUPAC Name: methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OCc3ccccc3)c2=O)=N1
• InChI: InChI=1S/C31H27BrN2O5S/c1-4-23-26(30(36)38-3)27(20-13-9-6-10-14-20)34-29(35)25(40-31(34)33-23)16-21-15-22(32)17-24(37-2)28(21)39-18-19-11-7-5-8-12-19/h5-17,27H,4,18H2,1-3H3/b25-16+/t27-/m1/s1
• InChIKey: WXSHGZFOJUDNOI-QTTRZTASSA-N
• XLogP: 5.15
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043443) is methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OCc3ccccc3)c2=O)=N1.

What is the InChIKey of methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WXSHGZFOJUDNOI-QTTRZTASSA-N. The full InChI is InChI=1S/C31H27BrN2O5S/c1-4-23-26(30(36)38-3)27(20-13-9-6-10-14-20)34-29(35)25(40-31(34)33-23)16-21-15-22(32)17-24(37-2)28(21)39-18-19-11-7-5-8-12-19/h5-17,27H,4,18H2,1-3H3/b25-16+/t27-/m1/s1.

What are the key properties of methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).