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

C25H20F2N4O4S — CID 2715966

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

methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2715966) has the molecular formula C25H20F2N4O4S and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2715966
• Molecular Formula: C25H20F2N4O4S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.12
• IUPAC Name: methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-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](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C25H20F2N4O4S/c1-35-18(32)10-17-24(34)31-22(29)14(11-28)19(20-15(26)8-5-9-16(20)27)21(25(31)36-17)23(33)30-12-13-6-3-2-4-7-13/h2-9,17,19H,10,12,29H2,1H3,(H,30,33)/t17-,19-/m0/s1
• InChIKey: NYIPGVVSGSDTCL-HKUYNNGSSA-N
• XLogP: 2.79
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2715966) is methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

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

The canonical SMILES for methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-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](c3c(F)cccc3F)C(C#N)=C(N)N2C1=O.

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

The InChIKey is NYIPGVVSGSDTCL-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H20F2N4O4S/c1-35-18(32)10-17-24(34)31-22(29)14(11-28)19(20-15(26)8-5-9-16(20)27)21(25(31)36-17)23(33)30-12-13-6-3-2-4-7-13/h2-9,17,19H,10,12,29H2,1H3,(H,30,33)/t17-,19-/m0/s1.

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

methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 510.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2715966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).