methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C22H21N3O4S — CID 108767840

About methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108767840) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
• PubChem CID: 108767840
• Molecular Formula: C22H21N3O4S
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.13
• IUPAC Name: methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
• SMILES: CCc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4C(=O)OC)C3)sc2c1
• InChI: InChI=1S/C22H21N3O4S/c1-3-13-8-9-16-18(10-13)30-22(23-16)24-20(27)14-11-19(26)25(12-14)17-7-5-4-6-15(17)21(28)29-2/h4-10,14H,3,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: GYDNLORUSCFXLG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108767840) is methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is CCc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4C(=O)OC)C3)sc2c1.

What is the InChIKey of methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?

The InChIKey is GYDNLORUSCFXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-13-8-9-16-18(10-13)30-22(23-16)24-20(27)14-11-19(26)25(12-14)17-7-5-4-6-15(17)21(28)29-2/h4-10,14H,3,11-12H2,1-2H3,(H,23,24,27).

What are the key properties of methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?

methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108767840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).