ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32Br2N2O5S — CID 126037869

About ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037869) has the molecular formula C34H32Br2N2O5S and a molecular weight of 740.51 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037869
• Molecular Formula: C34H32Br2N2O5S
• Molecular Weight: 740.51 g/mol
• Exact Mass: 738.04
• IUPAC Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]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(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)ccc3OCc3ccc(C)cc3)c2=O)=N1
• InChI: InChI=1S/C34H32Br2N2O5S/c1-5-7-26-30(33(40)42-6-2)31(25-18-24(36)13-15-28(25)41-4)38-32(39)29(44-34(38)37-26)17-22-16-23(35)12-14-27(22)43-19-21-10-8-20(3)9-11-21/h8-18,31H,5-7,19H2,1-4H3/b29-17+/t31-/m1/s1
• InChIKey: GSCOPLHQDPOSEE-SELCLYCASA-N
• XLogP: 7.00
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.51
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037869) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]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(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)ccc3OCc3ccc(C)cc3)c2=O)=N1.

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

The InChIKey is GSCOPLHQDPOSEE-SELCLYCASA-N. The full InChI is InChI=1S/C34H32Br2N2O5S/c1-5-7-26-30(33(40)42-6-2)31(25-18-24(36)13-15-28(25)41-4)38-32(39)29(44-34(38)37-26)17-22-16-23(35)12-14-27(22)43-19-21-10-8-20(3)9-11-21/h8-18,31H,5-7,19H2,1-4H3/b29-17+/t31-/m1/s1.

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 740.51 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).