[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19N3O4S — CID 8954598

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8954598) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8954598
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1ccc(N2C[C@@H](C(=O)OCC(=O)[C@H](C#N)c3nc(C)cs3)CC2=O)cc1
• InChI: InChI=1S/C20H19N3O4S/c1-12-3-5-15(6-4-12)23-9-14(7-18(23)25)20(26)27-10-17(24)16(8-21)19-22-13(2)11-28-19/h3-6,11,14,16H,7,9-10H2,1-2H3/t14-,16-/m0/s1
• InChIKey: GPVFSCXTFLEWGU-HOCLYGCPSA-N
• XLogP: 2.53
• TPSA: 100.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8954598) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCC(=O)[C@H](C#N)c3nc(C)cs3)CC2=O)cc1.

What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is GPVFSCXTFLEWGU-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-3-5-15(6-4-12)23-9-14(7-18(23)25)20(26)27-10-17(24)16(8-21)19-22-13(2)11-28-19/h3-6,11,14,16H,7,9-10H2,1-2H3/t14-,16-/m0/s1.

What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8954598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).