N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C20H15N3O5S — CID 7202836

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H15N3O5S/c24-17-5-6-18(25)23(17)12-3-1-11(2-4-12)19(26)22-20-21-13-9-14-15(10-16(13)29-20)28-8-7-27-14/h1-4,9-10H,5-8H2,(H,21,22,26)
InChIKeyXQWBWGBMZOPHQL-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.97
Rot. Bonds3

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 7202836) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID7202836
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H15N3O5S/c24-17-5-6-18(25)23(17)12-3-1-11(2-4-12)19(26)22-20-21-13-9-14-15(10-16(13)29-20)28-8-7-27-14/h1-4,9-10H,5-8H2,(H,21,22,26)
InChIKeyXQWBWGBMZOPHQL-UHFFFAOYSA-N
XLogP2.97
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 7202836) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is XQWBWGBMZOPHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c24-17-5-6-18(25)23(17)12-3-1-11(2-4-12)19(26)22-20-21-13-9-14-15(10-16(13)29-20)28-8-7-27-14/h1-4,9-10H,5-8H2,(H,21,22,26).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 409.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 7202836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).