2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide

C19H19N3O3S — CID 2999994

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 2999994) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide
• PubChem CID: 2999994
• Molecular Formula: C19H19N3O3S
• Molecular Weight: 369.45 g/mol
• Exact Mass: 369.11
• IUPAC Name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide
• SMILES: CC(C(=O)/N=c1\sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O
• InChI: InChI=1S/C19H19N3O3S/c1-11(22-17(24)12-7-3-4-8-13(12)18(22)25)16(23)20-19-21(2)14-9-5-6-10-15(14)26-19/h3-6,9-13H,7-8H2,1-2H3/b20-19-
• InChIKey: CCKDKMSKFQFKFL-VXPUYCOJSA-N
• XLogP: 2.01
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide (CID 2999994) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide.

What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide is CC(C(=O)/N=c1\sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O.

What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

The InChIKey is CCKDKMSKFQFKFL-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11(22-17(24)12-7-3-4-8-13(12)18(22)25)16(23)20-19-21(2)14-9-5-6-10-15(14)26-19/h3-6,9-13H,7-8H2,1-2H3/b20-19-.

What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide?

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 369.45 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 2999994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).