methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate

C20H19N3O4S — CID 57496018

About methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate

methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate (PubChem CID 57496018) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate
• PubChem CID: 57496018
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate
• SMILES: COC(=O)c1cc(C(=O)N2CCCC2c2nc(C)cs2)cc(-c2ncco2)c1
• InChI: InChI=1S/C20H19N3O4S/c1-12-11-28-18(22-12)16-4-3-6-23(16)19(24)14-8-13(17-21-5-7-27-17)9-15(10-14)20(25)26-2/h5,7-11,16H,3-4,6H2,1-2H3
• InChIKey: PWJSNOCODBACOI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate?

The IUPAC name of methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate (CID 57496018) is methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate.

What is the SMILES notation for methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate?

The canonical SMILES for methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate is COC(=O)c1cc(C(=O)N2CCCC2c2nc(C)cs2)cc(-c2ncco2)c1.

What is the InChIKey of methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate?

The InChIKey is PWJSNOCODBACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-11-28-18(22-12)16-4-3-6-23(16)19(24)14-8-13(17-21-5-7-27-17)9-15(10-14)20(25)26-2/h5,7-11,16H,3-4,6H2,1-2H3.

What are the key properties of methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate?

methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 57496018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).