[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate

C23H16F3NO3S — CID 2931539

IUPAC[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C23H16F3NO3S/c1-14(28)30-21(15-7-3-2-4-8-15)22(29)27-17-9-5-6-10-19(17)31-20-12-11-16(13-18(20)27)23(24,25)26/h2-13,21H,1H3
InChIKeyJEBRDMJUKDSQIY-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.14
Rot. Bonds3

About [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate

[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate (PubChem CID 2931539) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
PubChem CID2931539
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1
InChIInChI=1S/C23H16F3NO3S/c1-14(28)30-21(15-7-3-2-4-8-15)22(29)27-17-9-5-6-10-19(17)31-20-12-11-16(13-18(20)27)23(24,25)26/h2-13,21H,1H3
InChIKeyJEBRDMJUKDSQIY-UHFFFAOYSA-N
XLogP6.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The IUPAC name of [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate (CID 2931539) is [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate is CC(=O)OC(C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The InChIKey is JEBRDMJUKDSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-14(28)30-21(15-7-3-2-4-8-15)22(29)27-17-9-5-6-10-19(17)31-20-12-11-16(13-18(20)27)23(24,25)26/h2-13,21H,1H3.
What are the key properties of [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
[2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate has a molecular weight of 443.45 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate is sourced from PubChem (CID 2931539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).