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

C24H18F2N2O5S — CID 129444627

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

dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 129444627) has the molecular formula C24H18F2N2O5S and a molecular weight of 484.48 g/mol. Its IUPAC name is dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 129444627
• Molecular Formula: C24H18F2N2O5S
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.09
• IUPAC Name: dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: COC(=O)C1=C(N)n2c(sc(=Cc3ccccc3F)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C24H18F2N2O5S/c1-32-23(30)18-17(13-8-4-6-10-15(13)26)19(24(31)33-2)22-28(20(18)27)21(29)16(34-22)11-12-7-3-5-9-14(12)25/h3-11,17H,27H2,1-2H3/t17-/m1/s1
• InChIKey: VGKBGCBLZFPELL-QGZVFWFLSA-N
• XLogP: 1.44
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 129444627) is dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

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

The canonical SMILES for dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is COC(=O)C1=C(N)n2c(sc(=Cc3ccccc3F)c2=O)=C(C(=O)OC)[C@@H]1c1ccccc1F.

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

The InChIKey is VGKBGCBLZFPELL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H18F2N2O5S/c1-32-23(30)18-17(13-8-4-6-10-15(13)26)19(24(31)33-2)22-28(20(18)27)21(29)16(34-22)11-12-7-3-5-9-14(12)25/h3-11,17H,27H2,1-2H3/t17-/m1/s1.

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

dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 484.48 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (7S)-5-amino-7-(2-fluorophenyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 129444627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).