3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

C19H19N3O4S — CID 100531465

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (PubChem CID 100531465) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• PubChem CID: 100531465
• Molecular Formula: C19H19N3O4S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.11
• IUPAC Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
• SMILES: Cn1c(=O)sc2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc21
• InChI: InChI=1S/C19H19N3O4S/c1-21-14-7-6-11(10-15(14)27-19(21)26)20-16(23)8-9-22-17(24)12-4-2-3-5-13(12)18(22)25/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,23)/t12-,13+
• InChIKey: NHFINWWWZIMOCB-BETUJISGSA-N
• XLogP: 1.88
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide (CID 100531465) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide.

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

The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is Cn1c(=O)sc2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc21.

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

The InChIKey is NHFINWWWZIMOCB-BETUJISGSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-21-14-7-6-11(10-15(14)27-19(21)26)20-16(23)8-9-22-17(24)12-4-2-3-5-13(12)18(22)25/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,23)/t12-,13+.

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 385.45 g/mol, XLogP of 1.88, 4 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,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 100531465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).