3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide

C19H21N3O3S2 — CID 26116899

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 26116899) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 26116899
• Molecular Formula: C19H21N3O3S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.10
• IUPAC Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
• SMILES: CSc1nc2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1
• InChI: InChI=1S/C19H21N3O3S2/c1-26-19-21-14-7-6-11(10-15(14)27-19)20-16(23)8-9-22-17(24)12-4-2-3-5-13(12)18(22)25/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,20,23)/t12-,13+
• InChIKey: AYSDAFPZINESIJ-BETUJISGSA-N
• XLogP: 3.52
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?

The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide (CID 26116899) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide.

What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?

The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide is CSc1nc2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1.

What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?

The InChIKey is AYSDAFPZINESIJ-BETUJISGSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-26-19-21-14-7-6-11(10-15(14)27-19)20-16(23)8-9-22-17(24)12-4-2-3-5-13(12)18(22)25/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,20,23)/t12-,13+.

What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide?

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 403.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 26116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).