(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C19H15N3O6S — CID 135714227

About (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135714227) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135714227
• Molecular Formula: C19H15N3O6S
• Molecular Weight: 413.41 g/mol
• Exact Mass: 413.07
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C19H15N3O6S/c23-16(28-11-22-18(24)12-5-1-2-6-13(12)19(22)25)9-10-20-17-14-7-3-4-8-15(14)29(26,27)21-17/h1-8H,9-11H2,(H,20,21)
• InChIKey: ZRGUFHCIKOLECN-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 122.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.41
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135714227) is (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is ZRGUFHCIKOLECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c23-16(28-11-22-18(24)12-5-1-2-6-13(12)19(22)25)9-10-20-17-14-7-3-4-8-15(14)29(26,27)21-17/h1-8H,9-11H2,(H,20,21).

What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 413.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135714227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).