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

C23H16F3NO3S — CID 1260895

IUPAC[(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
SMILESCC(=O)O[C@H](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/t21-/m0/s1
InChIKeyJEBRDMJUKDSQIY-NRFANRHFSA-N
MW443.45 g/mol
LogP6.14
Rot. Bonds3

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

[(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate (PubChem CID 1260895) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
PubChem CID1260895
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name[(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
SMILESCC(=O)O[C@H](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/t21-/m0/s1
InChIKeyJEBRDMJUKDSQIY-NRFANRHFSA-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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Related Compounds

1-(10H-phenothiazin-2-yl)ethyl benzoate
CID 162648590
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506132
[2-Oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate
CID 2931539
Methyl 4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzoate
CID 139570613
benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate
CID 170107375
Benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate
CID 170107376
2,2,2-Trifluoroethyl 3-(10-methylphenothiazin-5-ium-5-yl)benzoate
CID 171721666
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
CID 171721740
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(10-methylphenothiazin-5-ium-5-yl)benzoate
CID 171721799
Methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate
CID 171721923
2,2,2-Trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
CID 171721952
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
CID 171721954

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate (CID 1260895) is [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate is CC(=O)O[C@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
The InChIKey is JEBRDMJUKDSQIY-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate?
[(1S)-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 [(1S)-2-oxo-1-phenyl-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] acetate is sourced from PubChem (CID 1260895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).