2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone

C26H21F3N2O3S — CID 5137010

IUPAC2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)20-8-4-9-21(16-20)30-25-31(14-5-15-35-25)23(32)17-34-22-12-10-19(11-13-22)24(33)18-6-2-1-3-7-18/h1-4,6-13,16H,5,14-15,17H2/b30-25-
InChIKeyFKROZFZVVVETGK-JVCXMKTPSA-N
MW498.53 g/mol
LogP5.97
Rot. Bonds6

About 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone

2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 5137010) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
PubChem CID5137010
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC Name2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H21F3N2O3S/c27-26(28,29)20-8-4-9-21(16-20)30-25-31(14-5-15-35-25)23(32)17-34-22-12-10-19(11-13-22)24(33)18-6-2-1-3-7-18/h1-4,6-13,16H,5,14-15,17H2/b30-25-
InChIKeyFKROZFZVVVETGK-JVCXMKTPSA-N
XLogP5.97
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone
CID 4018399
1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8746600
2-(2-benzylphenoxy)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 7948461
1-[2-(4-acetylphenyl)imino-1,3-thiazinan-3-yl]-2-naphthalen-1-yloxyethanone
CID 8895629
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
(5,6-dichloro-3-pyridinyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 8749122
[4-(2-morpholin-4-ylethoxy)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 70473463
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone (CID 5137010) is 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone is O=C(c1ccccc1)c1ccc(OCC(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is FKROZFZVVVETGK-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c27-26(28,29)20-8-4-9-21(16-20)30-25-31(14-5-15-35-25)23(32)17-34-22-12-10-19(11-13-22)24(33)18-6-2-1-3-7-18/h1-4,6-13,16H,5,14-15,17H2/b30-25-.
What are the key properties of 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone?
2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 498.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenoxy)-1-[2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 5137010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).