ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate

C20H20N2O5S — CID 122508544

About ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate

ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate (PubChem CID 122508544) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
• PubChem CID: 122508544
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(OC)s1
• InChI: InChI=1S/C20H20N2O5S/c1-4-27-17(23)16-21-15(18(26-3)28-16)14-7-5-6-13(12-14)8-9-20(25)10-11-22(2)19(20)24/h5-7,12,25H,4,10-11H2,1-3H3/t20-/m0/s1
• InChIKey: QEWGHTAPWDUAIA-FQEVSTJZSA-N
• XLogP: 1.94
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?

The IUPAC name of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate (CID 122508544) is ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate.

What is the SMILES notation for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?

The canonical SMILES for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(OC)s1.

What is the InChIKey of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?

The InChIKey is QEWGHTAPWDUAIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-4-27-17(23)16-21-15(18(26-3)28-16)14-7-5-6-13(12-14)8-9-20(25)10-11-22(2)19(20)24/h5-7,12,25H,4,10-11H2,1-3H3/t20-/m0/s1.

What are the key properties of ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate?

ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 122508544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).