2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate

C20H17N3O6S — CID 1072635

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCN(CCOC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H17N3O6S/c1-22(18-15-8-4-5-9-16(15)30(27,28)21-18)10-11-29-17(24)12-23-19(25)13-6-2-3-7-14(13)20(23)26/h2-9H,10-12H2,1H3
InChIKeyZFIWQKNNNQTJDH-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.91
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1072635) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID1072635
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCN(CCOC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H17N3O6S/c1-22(18-15-8-4-5-9-16(15)30(27,28)21-18)10-11-29-17(24)12-23-19(25)13-6-2-3-7-14(13)20(23)26/h2-9H,10-12H2,1H3
InChIKeyZFIWQKNNNQTJDH-UHFFFAOYSA-N
XLogP0.91
TPSA113.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 1072635) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate is CN(CCOC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZFIWQKNNNQTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-22(18-15-8-4-5-9-16(15)30(27,28)21-18)10-11-29-17(24)12-23-19(25)13-6-2-3-7-14(13)20(23)26/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 427.44 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1072635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).