[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C24H25N3O5S — CID 55557149

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55557149) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 55557149
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1cccc(N2CC(C(=O)OC(C)C(=O)N(C)Cc3nc4ccccc4s3)CC2=O)c1
• InChI: InChI=1S/C24H25N3O5S/c1-15(23(29)26(2)14-21-25-19-9-4-5-10-20(19)33-21)32-24(30)16-11-22(28)27(13-16)17-7-6-8-18(12-17)31-3/h4-10,12,15-16H,11,13-14H2,1-3H3
• InChIKey: YGUOREXGZFGXNO-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55557149) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2CC(C(=O)OC(C)C(=O)N(C)Cc3nc4ccccc4s3)CC2=O)c1.

What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is YGUOREXGZFGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-15(23(29)26(2)14-21-25-19-9-4-5-10-20(19)33-21)32-24(30)16-11-22(28)27(13-16)17-7-6-8-18(12-17)31-3/h4-10,12,15-16H,11,13-14H2,1-3H3.

What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55557149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).