diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C21H24N2O5S — CID 7266623

About diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 7266623) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 7266623
• Molecular Formula: C21H24N2O5S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.14
• IUPAC Name: diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C21H24N2O5S/c1-5-27-20(25)15-14(13-9-7-11(3)8-10-13)16(21(26)28-6-2)19-23(17(15)22)18(24)12(4)29-19/h7-10,12,14H,5-6,22H2,1-4H3/t12-,14+/m0/s1
• InChIKey: HIBLHBSFMNTTDZ-GXTWGEPZSA-N
• XLogP: 2.56
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 7266623) is diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(C)cc1.

What is the InChIKey of diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is HIBLHBSFMNTTDZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-27-20(25)15-14(13-9-7-11(3)8-10-13)16(21(26)28-6-2)19-23(17(15)22)18(24)12(4)29-19/h7-10,12,14H,5-6,22H2,1-4H3/t12-,14+/m0/s1.

What are the key properties of diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S,7R)-5-amino-2-methyl-7-(4-methylphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 7266623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).