2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione

C22H14N2O3S — CID 1353659

IUPAC2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H14N2O3S/c25-20(13-23-21(26)14-7-1-2-8-15(14)22(23)27)24-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)24/h1-12H,13H2
InChIKeyBQWVLURKNBYIRI-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.11
Rot. Bonds2

About 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione

2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione (PubChem CID 1353659) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione
PubChem CID1353659
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H14N2O3S/c25-20(13-23-21(26)14-7-1-2-8-15(14)22(23)27)24-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)24/h1-12H,13H2
InChIKeyBQWVLURKNBYIRI-UHFFFAOYSA-N
XLogP4.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione (CID 1353659) is 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione?
The InChIKey is BQWVLURKNBYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c25-20(13-23-21(26)14-7-1-2-8-15(14)22(23)27)24-16-9-3-5-11-18(16)28-19-12-6-4-10-17(19)24/h1-12H,13H2.
What are the key properties of 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione?
2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione has a molecular weight of 386.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenothiazin-10-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 1353659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).