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

C23H15Br2N3O3S — CID 129442787

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

methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 129442787) has the molecular formula C23H15Br2N3O3S and a molecular weight of 573.27 g/mol. Its IUPAC name is methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 129442787
• Molecular Formula: C23H15Br2N3O3S
• Molecular Weight: 573.27 g/mol
• Exact Mass: 570.92
• IUPAC Name: methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)C1=c2sc(=Cc3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C23H15Br2N3O3S/c1-31-23(30)19-18(13-7-3-5-9-16(13)25)14(11-26)20(27)28-21(29)17(32-22(19)28)10-12-6-2-4-8-15(12)24/h2-10,18H,27H2,1H3/t18-/m0/s1
• InChIKey: JBADTOBTYHIOLU-SFHVURJKSA-N
• XLogP: 3.04
• TPSA: 98.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.27
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 129442787) is methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)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-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3ccccc3Br)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Br.

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

The InChIKey is JBADTOBTYHIOLU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H15Br2N3O3S/c1-31-23(30)19-18(13-7-3-5-9-16(13)25)14(11-26)20(27)28-21(29)17(32-22(19)28)10-12-6-2-4-8-15(12)24/h2-10,18H,27H2,1H3/t18-/m0/s1.

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

methyl (7S)-5-amino-7-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 573.27 g/mol, XLogP of 3.04, 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-(2-bromophenyl)-2-[(2-bromophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 129442787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).