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

C26H23FN4O4S — CID 2720427

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

methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720427) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720427
• Molecular Formula: C26H23FN4O4S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.14
• IUPAC Name: methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-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)cc3C)[C@@H](c3ccc(F)cc3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m0/s1
• InChIKey: FWWZZHLABGLNRF-FPOVZHCZSA-N
• XLogP: 3.59
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.59
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-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720427) is methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-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-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-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)cc3C)[C@@H](c3ccc(F)cc3)C(C#N)=C(N)N2C1=O.

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

The InChIKey is FWWZZHLABGLNRF-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m0/s1.

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

methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 506.56 g/mol, XLogP of 3.59, 5 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-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).