2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone

C20H13Br2NO2S — CID 3078037

IUPAC2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H13Br2NO2S/c21-13-9-10-17(14(22)11-13)25-12-20(24)23-15-5-1-3-7-18(15)26-19-8-4-2-6-16(19)23/h1-11H,12H2
InChIKeyASAZVFQWHRPLOJ-UHFFFAOYSA-N
MW491.20 g/mol
LogP6.42
Rot. Bonds3

About 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone

2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone (PubChem CID 3078037) has the molecular formula C20H13Br2NO2S and a molecular weight of 491.20 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone
PubChem CID3078037
Molecular FormulaC20H13Br2NO2S
Molecular Weight491.20 g/mol
Exact Mass488.90
IUPAC Name2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone
SMILESO=C(COc1ccc(Br)cc1Br)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H13Br2NO2S/c21-13-9-10-17(14(22)11-13)25-12-20(24)23-15-5-1-3-7-18(15)26-19-8-4-2-6-16(19)23/h1-11H,12H2
InChIKeyASAZVFQWHRPLOJ-UHFFFAOYSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone (CID 3078037) is 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone is O=C(COc1ccc(Br)cc1Br)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone?
The InChIKey is ASAZVFQWHRPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2NO2S/c21-13-9-10-17(14(22)11-13)25-12-20(24)23-15-5-1-3-7-18(15)26-19-8-4-2-6-16(19)23/h1-11H,12H2.
What are the key properties of 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone?
2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone has a molecular weight of 491.20 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).