ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27BrIN3O6S — CID 129443235

About ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443235) has the molecular formula C33H27BrIN3O6S and a molecular weight of 800.47 g/mol. Its IUPAC name is ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443235
• Molecular Formula: C33H27BrIN3O6S
• Molecular Weight: 800.47 g/mol
• Exact Mass: 798.98
• IUPAC Name: ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C33H27BrIN3O6S/c1-5-43-32(40)28-18(2)37-33-38(29(28)20-10-11-25(41-3)23(34)15-20)31(39)27(45-33)14-19-12-24(35)30(26(13-19)42-4)44-17-22-9-7-6-8-21(22)16-36/h6-15,29H,5,17H2,1-4H3/t29-/m1/s1
• InChIKey: LXTQLWRZXGHLNT-GDLZYMKVSA-N
• XLogP: 5.63
• TPSA: 112.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.47
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443235) is ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is LXTQLWRZXGHLNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H27BrIN3O6S/c1-5-43-32(40)28-18(2)37-33-38(29(28)20-10-11-25(41-3)23(34)15-20)31(39)27(45-33)14-19-12-24(35)30(26(13-19)42-4)44-17-22-9-7-6-8-21(22)16-36/h6-15,29H,5,17H2,1-4H3/t29-/m1/s1.

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

ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 800.47 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).