1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone

C14H9Br2NO3S — CID 168873068

IUPAC1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H9Br2NO3S/c1-8(18)17-11-4-2-9(15)6-13(11)21(19,20)14-7-10(16)3-5-12(14)17/h2-7H,1H3
InChIKeyZOSYGFOHFNOXRO-UHFFFAOYSA-N
MW431.11 g/mol
LogP4.04
Rot. Bonds

About 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone

1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone (PubChem CID 168873068) has the molecular formula C14H9Br2NO3S and a molecular weight of 431.11 g/mol. Its IUPAC name is 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone.

Molecular Properties

Compound Name1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone
PubChem CID168873068
Molecular FormulaC14H9Br2NO3S
Molecular Weight431.11 g/mol
Exact Mass428.87
IUPAC Name1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone
SMILESCC(=O)N1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H9Br2NO3S/c1-8(18)17-11-4-2-9(15)6-13(11)21(19,20)14-7-10(16)3-5-12(14)17/h2-7H,1H3
InChIKeyZOSYGFOHFNOXRO-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone?
The IUPAC name of 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone (CID 168873068) is 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone.
What is the SMILES notation for 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone?
The canonical SMILES for 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone is CC(=O)N1c2ccc(Br)cc2S(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone?
The InChIKey is ZOSYGFOHFNOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO3S/c1-8(18)17-11-4-2-9(15)6-13(11)21(19,20)14-7-10(16)3-5-12(14)17/h2-7H,1H3.
What are the key properties of 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone?
1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone has a molecular weight of 431.11 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dibromo-5,5-dioxophenothiazin-10-yl)ethanone is sourced from PubChem (CID 168873068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).