methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C23H13Br2F2N3O3S — CID 129443256

About methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 129443256) has the molecular formula C23H13Br2F2N3O3S and a molecular weight of 609.25 g/mol. Its IUPAC name is methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 129443256
• Molecular Formula: C23H13Br2F2N3O3S
• Molecular Weight: 609.25 g/mol
• Exact Mass: 606.90
• IUPAC Name: methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2sc(=Cc3cc(Br)ccc3F)c(=O)n2C(N)=C(C#N)[C@H]1c1cc(Br)ccc1F
• InChI: InChI=1S/C23H13Br2F2N3O3S/c1-33-23(32)19-18(13-8-12(25)3-5-16(13)27)14(9-28)20(29)30-21(31)17(34-22(19)30)7-10-6-11(24)2-4-15(10)26/h2-8,18H,29H2,1H3/t18-/m1/s1
• InChIKey: MCWJIBCGCCNHGN-GOSISDBHSA-N
• XLogP: 3.31
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.25
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 129443256) is methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3cc(Br)ccc3F)c(=O)n2C(N)=C(C#N)[C@H]1c1cc(Br)ccc1F.

What is the InChIKey of methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is MCWJIBCGCCNHGN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H13Br2F2N3O3S/c1-33-23(32)19-18(13-8-12(25)3-5-16(13)27)14(9-28)20(29)30-21(31)17(34-22(19)30)7-10-6-11(24)2-4-15(10)26/h2-8,18H,29H2,1H3/t18-/m1/s1.

What are the key properties of methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 609.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-5-amino-7-(5-bromo-2-fluorophenyl)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 129443256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).