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

C25H21ClN4O4S — CID 2720405

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

methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720405) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720405
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(C)cc3)[C@@H](c3ccccc3Cl)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C25H21ClN4O4S/c1-13-7-9-14(10-8-13)29-23(32)21-20(15-5-3-4-6-17(15)26)16(12-27)22(28)30-24(33)18(35-25(21)30)11-19(31)34-2/h3-10,18,20H,11,28H2,1-2H3,(H,29,32)/t18-,20+/m1/s1
• InChIKey: KVOXRZAMALTLBT-QUCCMNQESA-N
• XLogP: 3.80
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720405) is methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(C)cc3)[C@@H](c3ccccc3Cl)C(C#N)=C(N)N2C1=O.

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

The InChIKey is KVOXRZAMALTLBT-QUCCMNQESA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-13-7-9-14(10-8-13)29-23(32)21-20(15-5-3-4-6-17(15)26)16(12-27)22(28)30-24(33)18(35-25(21)30)11-19(31)34-2/h3-10,18,20H,11,28H2,1-2H3,(H,29,32)/t18-,20+/m1/s1.

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

methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 508.99 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).