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

C35H33BrN4O11S — CID 126035835

About ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126035835) has the molecular formula C35H33BrN4O11S and a molecular weight of 797.64 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126035835
• Molecular Formula: C35H33BrN4O11S
• Molecular Weight: 797.64 g/mol
• Exact Mass: 796.10
• IUPAC Name: ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C35H33BrN4O11S/c1-7-48-28-14-20(13-23(36)32(28)51-25-12-10-22(39(43)44)17-24(25)40(45)46)15-29-33(41)38-31(21-9-11-26(50-18(3)4)27(16-21)47-6)30(34(42)49-8-2)19(5)37-35(38)52-29/h9-18,31H,7-8H2,1-6H3/b29-15+/t31-/m1/s1
• InChIKey: AMTLQIDZFAMLMR-JPAPTLSNSA-N
• XLogP: 6.36
• TPSA: 183.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126035835) is ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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 AMTLQIDZFAMLMR-JPAPTLSNSA-N. The full InChI is InChI=1S/C35H33BrN4O11S/c1-7-48-28-14-20(13-23(36)32(28)51-25-12-10-22(39(43)44)17-24(25)40(45)46)15-29-33(41)38-31(21-9-11-26(50-18(3)4)27(16-21)47-6)30(34(42)49-8-2)19(5)37-35(38)52-29/h9-18,31H,7-8H2,1-6H3/b29-15+/t31-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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 797.64 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]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 126035835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).