2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione

C17H13N3O4S — CID 135459247

IUPAC2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H13N3O4S/c21-16-11-5-1-2-6-12(11)17(22)20(16)10-9-18-15-13-7-3-4-8-14(13)25(23,24)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyAIALTSLVINIOME-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.02
Rot. Bonds3

About 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione

2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione (PubChem CID 135459247) has the molecular formula C17H13N3O4S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione
PubChem CID135459247
Molecular FormulaC17H13N3O4S
Molecular Weight355.37 g/mol
Exact Mass355.06
IUPAC Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H13N3O4S/c21-16-11-5-1-2-6-12(11)17(22)20(16)10-9-18-15-13-7-3-4-8-14(13)25(23,24)19-15/h1-8H,9-10H2,(H,18,19)
InChIKeyAIALTSLVINIOME-UHFFFAOYSA-N
XLogP1.02
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione (CID 135459247) is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione?
The InChIKey is AIALTSLVINIOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-16-11-5-1-2-6-12(11)17(22)20(16)10-9-18-15-13-7-3-4-8-14(13)25(23,24)19-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione?
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione has a molecular weight of 355.37 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 135459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).