ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34BrN3O9S — CID 126045771

About ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045771) has the molecular formula C35H34BrN3O9S and a molecular weight of 752.64 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045771
• Molecular Formula: C35H34BrN3O9S
• Molecular Weight: 752.64 g/mol
• Exact Mass: 751.12
• IUPAC Name: ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H34BrN3O9S/c1-7-46-34(41)30-20(4)37-35-38(31(30)22-10-13-26(48-19(2)3)27(15-22)44-5)33(40)29(49-35)16-23-14-24(36)17-28(45-6)32(23)47-18-21-8-11-25(12-9-21)39(42)43/h8-17,19,31H,7,18H2,1-6H3/b29-16+/t31-/m1/s1
• InChIKey: QLVMAQRKEMOQSV-SOJUGJLBSA-N
• XLogP: 5.85
• TPSA: 140.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045771) is ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is QLVMAQRKEMOQSV-SOJUGJLBSA-N. The full InChI is InChI=1S/C35H34BrN3O9S/c1-7-46-34(41)30-20(4)37-35-38(31(30)22-10-13-26(48-19(2)3)27(15-22)44-5)33(40)29(49-35)16-23-14-24(36)17-28(45-6)32(23)47-18-21-8-11-25(12-9-21)39(42)43/h8-17,19,31H,7,18H2,1-6H3/b29-16+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 752.64 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).