8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C25H20Br2N2O5S — CID 4283097

About 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 4283097) has the molecular formula C25H20Br2N2O5S and a molecular weight of 620.32 g/mol. Its IUPAC name is 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 4283097
• Molecular Formula: C25H20Br2N2O5S
• Molecular Weight: 620.32 g/mol
• Exact Mass: 617.95
• IUPAC Name: 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3cccc(Br)c3)c(=O)n2C(N)=C(C(=O)OC)C1c1cccc(Br)c1
• InChI: InChI=1S/C25H20Br2N2O5S/c1-3-34-25(32)20-18(14-7-5-9-16(27)12-14)19(24(31)33-2)21(28)29-22(30)17(35-23(20)29)11-13-6-4-8-15(26)10-13/h4-12,18H,3,28H2,1-2H3
• InChIKey: XNBVKLAFRHMTFO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.32
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 4283097) is 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=c2sc(=Cc3cccc(Br)c3)c(=O)n2C(N)=C(C(=O)OC)C1c1cccc(Br)c1.

What is the InChIKey of 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is XNBVKLAFRHMTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2N2O5S/c1-3-34-25(32)20-18(14-7-5-9-16(27)12-14)19(24(31)33-2)21(28)29-22(30)17(35-23(20)29)11-13-6-4-8-15(26)10-13/h4-12,18H,3,28H2,1-2H3.

What are the key properties of 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 620.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 4283097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).