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

C21H24N2O6S — CID 41177720

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

diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 41177720) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 41177720
• Molecular Formula: C21H24N2O6S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.14
• IUPAC Name: diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-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(OC)cc1
• InChI: InChI=1S/C21H24N2O6S/c1-5-28-20(25)15-14(12-7-9-13(27-4)10-8-12)16(21(26)29-6-2)19-23(17(15)22)18(24)11(3)30-19/h7-11,14H,5-6,22H2,1-4H3/t11-,14+/m1/s1
• InChIKey: JHWHGRGMALFGBP-RISCZKNCSA-N
• XLogP: 2.26
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 41177720) is diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

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

The canonical SMILES for diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-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(OC)cc1.

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

The InChIKey is JHWHGRGMALFGBP-RISCZKNCSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-5-28-20(25)15-14(12-7-9-13(27-4)10-8-12)16(21(26)29-6-2)19-23(17(15)22)18(24)11(3)30-19/h7-11,14H,5-6,22H2,1-4H3/t11-,14+/m1/s1.

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

diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 41177720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).