ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29Br2ClN2O6S — CID 126084401

About ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126084401) has the molecular formula C33H29Br2ClN2O6S and a molecular weight of 776.93 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126084401
• Molecular Formula: C33H29Br2ClN2O6S
• Molecular Weight: 776.93 g/mol
• Exact Mass: 773.98
• IUPAC Name: ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C33H29Br2ClN2O6S/c1-5-42-27-16-22(34)21(15-26(27)41-4)30-29(32(40)43-6-2)18(3)37-33-38(30)31(39)28(45-33)14-19-11-12-25(23(35)13-19)44-17-20-9-7-8-10-24(20)36/h7-16,30H,5-6,17H2,1-4H3/b28-14+/t30-/m1/s1
• InChIKey: GMGWGQVBENVOPW-CDWRSTBESA-N
• XLogP: 6.96
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126084401) is ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br.

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

The InChIKey is GMGWGQVBENVOPW-CDWRSTBESA-N. The full InChI is InChI=1S/C33H29Br2ClN2O6S/c1-5-42-27-16-22(34)21(15-26(27)41-4)30-29(32(40)43-6-2)18(3)37-33-38(30)31(39)28(45-33)14-19-11-12-25(23(35)13-19)44-17-20-9-7-8-10-24(20)36/h7-16,30H,5-6,17H2,1-4H3/b28-14+/t30-/m1/s1.

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

ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 776.93 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126084401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).