(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate

C23H16F3NO3S — CID 5114139

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)16-7-5-6-15(12-16)13-22(29)30-14-21(28)27-17-8-1-3-10-19(17)31-20-11-4-2-9-18(20)27/h1-12H,13-14H2
InChIKeyLNGUYGPTOZBPDX-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.62
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 5114139) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID5114139
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)16-7-5-6-15(12-16)13-22(29)30-14-21(28)27-17-8-1-3-10-19(17)31-20-11-4-2-9-18(20)27/h1-12H,13-14H2
InChIKeyLNGUYGPTOZBPDX-UHFFFAOYSA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate (CID 5114139) is (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate is O=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is LNGUYGPTOZBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c24-23(25,26)16-7-5-6-15(12-16)13-22(29)30-14-21(28)27-17-8-1-3-10-19(17)31-20-11-4-2-9-18(20)27/h1-12H,13-14H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 443.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 5114139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).