(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C22H25N3O4S — CID 40964252

About (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40964252) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40964252
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)CC2=O)cc1
• InChI: InChI=1S/C22H25N3O4S/c1-4-29-15-7-5-14(6-8-15)25-12-13(9-18(25)27)20(28)24-21-23-16-10-22(2,3)11-17(26)19(16)30-21/h5-8,13H,4,9-12H2,1-3H3,(H,23,24,28)/t13-/m0/s1
• InChIKey: STZIVDIYDQJLJP-ZDUSSCGKSA-N
• XLogP: 3.69
• 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	427.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 40964252) is (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)CC2=O)cc1.

What is the InChIKey of (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is STZIVDIYDQJLJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-15-7-5-14(6-8-15)25-12-13(9-18(25)27)20(28)24-21-23-16-10-22(2,3)11-17(26)19(16)30-21/h5-8,13H,4,9-12H2,1-3H3,(H,23,24,28)/t13-/m0/s1.

What are the key properties of (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40964252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).