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

C24H16F3NO3S — CID 5217629

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H16F3NO3S/c25-24(26,27)17-7-5-6-16(14-17)12-13-23(30)31-15-22(29)28-18-8-1-3-10-20(18)32-21-11-4-2-9-19(21)28/h1-14H,15H2
InChIKeyNNXWELSNJVLNKE-UHFFFAOYSA-N
MW455.46 g/mol
LogP6.09
Rot. Bonds4

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

(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5217629) has the molecular formula C24H16F3NO3S and a molecular weight of 455.46 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5217629
Molecular FormulaC24H16F3NO3S
Molecular Weight455.46 g/mol
Exact Mass455.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H16F3NO3S/c25-24(26,27)17-7-5-6-16(14-17)12-13-23(30)31-15-22(29)28-18-8-1-3-10-20(18)32-21-11-4-2-9-19(21)28/h1-14H,15H2
InChIKeyNNXWELSNJVLNKE-UHFFFAOYSA-N
XLogP6.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43023425
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2360253
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46650663

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5217629) is (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(C=Cc1cccc(C(F)(F)F)c1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is NNXWELSNJVLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO3S/c25-24(26,27)17-7-5-6-16(14-17)12-13-23(30)31-15-22(29)28-18-8-1-3-10-20(18)32-21-11-4-2-9-19(21)28/h1-14H,15H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 455.46 g/mol, XLogP of 6.09, 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) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5217629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).