methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C26H23ClN4O4S — CID 2720786

About methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720786) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720786
• Molecular Formula: C26H23ClN4O4S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.11
• IUPAC Name: methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: CCc1ccc(NC(=O)C2=C3S[C@@H](CC(=O)OC)C(=O)N3C(N)=C(C#N)[C@@H]2c2ccccc2Cl)cc1
• InChI: InChI=1S/C26H23ClN4O4S/c1-3-14-8-10-15(11-9-14)30-24(33)22-21(16-6-4-5-7-18(16)27)17(13-28)23(29)31-25(34)19(36-26(22)31)12-20(32)35-2/h4-11,19,21H,3,12,29H2,1-2H3,(H,30,33)/t19-,21-/m0/s1
• InChIKey: SYOBXLFQITWLEG-FPOVZHCZSA-N
• XLogP: 4.05
• 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	523.01
LogP ≤ 5	4.05
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-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720786) is methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-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-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is CCc1ccc(NC(=O)C2=C3S[C@@H](CC(=O)OC)C(=O)N3C(N)=C(C#N)[C@@H]2c2ccccc2Cl)cc1.

What is the InChIKey of methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The InChIKey is SYOBXLFQITWLEG-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-3-14-8-10-15(11-9-14)30-24(33)22-21(16-6-4-5-7-18(16)27)17(13-28)23(29)31-25(34)19(36-26(22)31)12-20(32)35-2/h4-11,19,21H,3,12,29H2,1-2H3,(H,30,33)/t19-,21-/m0/s1.

What are the key properties of methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 523.01 g/mol, XLogP of 4.05, 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-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).