(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate

C23H19NO4S — CID 23848966

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19NO4S/c1-16(28-17-9-3-2-4-10-17)23(26)27-15-22(25)24-18-11-5-7-13-20(18)29-21-14-8-6-12-19(21)24/h2-14,16H,15H2,1H3
InChIKeyUPQKJXCRVGLVFK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.83
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate

(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate (PubChem CID 23848966) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate
PubChem CID23848966
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19NO4S/c1-16(28-17-9-3-2-4-10-17)23(26)27-15-22(25)24-18-11-5-7-13-20(18)29-21-14-8-6-12-19(21)24/h2-14,16H,15H2,1H3
InChIKeyUPQKJXCRVGLVFK-UHFFFAOYSA-N
XLogP4.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.83
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-phenoxypropanoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate (CID 23848966) is (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate is CC(Oc1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate?
The InChIKey is UPQKJXCRVGLVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-16(28-17-9-3-2-4-10-17)23(26)27-15-22(25)24-18-11-5-7-13-20(18)29-21-14-8-6-12-19(21)24/h2-14,16H,15H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate has a molecular weight of 405.48 g/mol, XLogP of 4.83, 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-phenoxypropanoate is sourced from PubChem (CID 23848966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).