2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione

C21H14N2O2S — CID 15561068

IUPAC2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
SMILESCN1c2ccccc2Sc2cc(N3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C21H14N2O2S/c1-22-16-8-4-5-9-18(16)26-19-12-13(10-11-17(19)22)23-20(24)14-6-2-3-7-15(14)21(23)25/h2-12H,1H3
InChIKeyFQAAKQYZTRBZIT-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.72
Rot. Bonds1

About 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione

2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione (PubChem CID 15561068) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
PubChem CID15561068
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione
SMILESCN1c2ccccc2Sc2cc(N3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C21H14N2O2S/c1-22-16-8-4-5-9-18(16)26-19-12-13(10-11-17(19)22)23-20(24)14-6-2-3-7-15(14)21(23)25/h2-12H,1H3
InChIKeyFQAAKQYZTRBZIT-UHFFFAOYSA-N
XLogP4.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.72
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-(10-methylphenothiazin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione (CID 15561068) is 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione is CN1c2ccccc2Sc2cc(N3C(=O)c4ccccc4C3=O)ccc21.
What is the InChIKey of 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione?
The InChIKey is FQAAKQYZTRBZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-22-16-8-4-5-9-18(16)26-19-12-13(10-11-17(19)22)23-20(24)14-6-2-3-7-15(14)21(23)25/h2-12H,1H3.
What are the key properties of 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione?
2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione has a molecular weight of 358.42 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylphenothiazin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 15561068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).