2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione

C25H22N2O3S — CID 12052205

IUPAC2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1C)N(CCCN1C(=O)c3ccccc3C1=O)c1ccccc1S2=O
InChIInChI=1S/C25H22N2O3S/c1-16-12-13-22-23(17(16)2)26(20-10-5-6-11-21(20)31(22)30)14-7-15-27-24(28)18-8-3-4-9-19(18)25(27)29/h3-6,8-13H,7,14-15H2,1-2H3
InChIKeyLBJWGVUDGRHZPZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.61
Rot. Bonds4

About 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione

2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione (PubChem CID 12052205) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
PubChem CID12052205
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1C)N(CCCN1C(=O)c3ccccc3C1=O)c1ccccc1S2=O
InChIInChI=1S/C25H22N2O3S/c1-16-12-13-22-23(17(16)2)26(20-10-5-6-11-21(20)31(22)30)14-7-15-27-24(28)18-8-3-4-9-19(18)25(27)29/h3-6,8-13H,7,14-15H2,1-2H3
InChIKeyLBJWGVUDGRHZPZ-UHFFFAOYSA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.61
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-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione (CID 12052205) is 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione is Cc1ccc2c(c1C)N(CCCN1C(=O)c3ccccc3C1=O)c1ccccc1S2=O.
What is the InChIKey of 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione?
The InChIKey is LBJWGVUDGRHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-16-12-13-22-23(17(16)2)26(20-10-5-6-11-21(20)31(22)30)14-7-15-27-24(28)18-8-3-4-9-19(18)25(27)29/h3-6,8-13H,7,14-15H2,1-2H3.
What are the key properties of 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione?
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione has a molecular weight of 430.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 12052205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).