ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C21H21N3O6S — CID 2720439

About ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 2720439) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 2720439
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C21H21N3O6S/c1-4-30-21(27)17-16(11-5-7-12(28-2)8-6-11)13(10-22)18(23)24-19(26)14(31-20(17)24)9-15(25)29-3/h5-8,14,16H,4,9,23H2,1-3H3/t14-,16-/m0/s1
• InChIKey: TZPICPXDSQKSSS-HOCLYGCPSA-N
• XLogP: 1.77
• TPSA: 131.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 2720439) is ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=C2S[C@@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is TZPICPXDSQKSSS-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-4-30-21(27)17-16(11-5-7-12(28-2)8-6-11)13(10-22)18(23)24-19(26)14(31-20(17)24)9-15(25)29-3/h5-8,14,16H,4,9,23H2,1-3H3/t14-,16-/m0/s1.

What are the key properties of ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 2720439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).