diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C26H22F2N2O5S — CID 28958737

About diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 28958737) has the molecular formula C26H22F2N2O5S and a molecular weight of 512.53 g/mol. Its IUPAC name is diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 28958737
• Molecular Formula: C26H22F2N2O5S
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.12
• IUPAC Name: diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)C(C(=O)OCC)=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1F
• InChI: InChI=1S/C26H22F2N2O5S/c1-3-34-25(32)19-21(29)20(26(33)35-4-2)24-30(22(19)15-10-6-8-12-17(15)28)23(31)18(36-24)13-14-9-5-7-11-16(14)27/h5-13,22H,3-4,29H2,1-2H3/b18-13+/t22-/m0/s1
• InChIKey: WSLCHGSGMSZOMR-CAVPUYEOSA-N
• XLogP: 2.11
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 28958737) is diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)C(C(=O)OCC)=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1F.

What is the InChIKey of diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is WSLCHGSGMSZOMR-CAVPUYEOSA-N. The full InChI is InChI=1S/C26H22F2N2O5S/c1-3-34-25(32)19-21(29)20(26(33)35-4-2)24-30(22(19)15-10-6-8-12-17(15)28)23(31)18(36-24)13-14-9-5-7-11-16(14)27/h5-13,22H,3-4,29H2,1-2H3/b18-13+/t22-/m0/s1.

What are the key properties of diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 512.53 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2E,5R)-7-amino-5-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 28958737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).