(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate

C22H16BrNO4S — CID 2347002

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16BrNO4S/c23-15-6-5-7-16(12-15)27-14-22(26)28-13-21(25)24-17-8-1-3-10-19(17)29-20-11-4-2-9-18(20)24/h1-12H,13-14H2
InChIKeyFHCCNBFHDFJTFY-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.20
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate (PubChem CID 2347002) has the molecular formula C22H16BrNO4S and a molecular weight of 470.34 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate
PubChem CID2347002
Molecular FormulaC22H16BrNO4S
Molecular Weight470.34 g/mol
Exact Mass469.00
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16BrNO4S/c23-15-6-5-7-16(12-15)27-14-22(26)28-13-21(25)24-17-8-1-3-10-19(17)29-20-11-4-2-9-18(20)24/h1-12H,13-14H2
InChIKeyFHCCNBFHDFJTFY-UHFFFAOYSA-N
XLogP5.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate (CID 2347002) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate is O=C(COc1cccc(Br)c1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate?
The InChIKey is FHCCNBFHDFJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO4S/c23-15-6-5-7-16(12-15)27-14-22(26)28-13-21(25)24-17-8-1-3-10-19(17)29-20-11-4-2-9-18(20)24/h1-12H,13-14H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate has a molecular weight of 470.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 2347002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).