methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C26H24N4O5S — CID 2720463

About methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720463) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720463
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1SC2=C(C(=O)NCc3ccccc3)[C@H](c3cccc(OC)c3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C26H24N4O5S/c1-34-17-10-6-9-16(11-17)21-18(13-27)23(28)30-25(33)19(12-20(31)35-2)36-26(30)22(21)24(32)29-14-15-7-4-3-5-8-15/h3-11,19,21H,12,14,28H2,1-2H3,(H,29,32)/t19-,21+/m0/s1
• InChIKey: CWBGRWACBZQWRW-PZJWPPBQSA-N
• XLogP: 2.52
• TPSA: 134.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720463) is methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)C[C@@H]1SC2=C(C(=O)NCc3ccccc3)[C@H](c3cccc(OC)c3)C(C#N)=C(N)N2C1=O.

What is the InChIKey of methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The InChIKey is CWBGRWACBZQWRW-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-34-17-10-6-9-16(11-17)21-18(13-27)23(28)30-25(33)19(12-20(31)35-2)36-26(30)22(21)24(32)29-14-15-7-4-3-5-8-15/h3-11,19,21H,12,14,28H2,1-2H3,(H,29,32)/t19-,21+/m0/s1.

What are the key properties of methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 504.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).