S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate

C23H16Cl2F3NO2S — CID 2821573

IUPACS-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
SMILESCC(=NOCc1cccc(C(=O)Sc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2F3NO2S/c1-14(16-5-10-20(24)21(25)12-16)29-31-13-15-3-2-4-17(11-15)22(30)32-19-8-6-18(7-9-19)23(26,27)28/h2-12H,13H2,1H3
InChIKeyGHKTVZOCFHAZKP-UHFFFAOYSA-N
MW498.35 g/mol
LogP7.89
Rot. Bonds6

About S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate

S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate (PubChem CID 2821573) has the molecular formula C23H16Cl2F3NO2S and a molecular weight of 498.35 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
PubChem CID2821573
Molecular FormulaC23H16Cl2F3NO2S
Molecular Weight498.35 g/mol
Exact Mass497.02
IUPAC NameS-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
SMILESCC(=NOCc1cccc(C(=O)Sc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H16Cl2F3NO2S/c1-14(16-5-10-20(24)21(25)12-16)29-31-13-15-3-2-4-17(11-15)22(30)32-19-8-6-18(7-9-19)23(26,27)28/h2-12H,13H2,1H3
InChIKeyGHKTVZOCFHAZKP-UHFFFAOYSA-N
XLogP7.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 7084744
S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate
CID 2746482
(E)-N-[(2,6-dichlorophenyl)methoxy]-1-(3-ethylphenyl)ethanimine
CID 22968924
5-methoxy-2-methyl-4-[3-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 173235458
[2-chloro-5-[C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methylcarbamic acid;methoxymethane
CID 158825351
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
5-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]thiophene-2-carboxylic acid
CID 87855510
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191

Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate (CID 2821573) is S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate is CC(=NOCc1cccc(C(=O)Sc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate?
The InChIKey is GHKTVZOCFHAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3NO2S/c1-14(16-5-10-20(24)21(25)12-16)29-31-13-15-3-2-4-17(11-15)22(30)32-19-8-6-18(7-9-19)23(26,27)28/h2-12H,13H2,1H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate?
S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate has a molecular weight of 498.35 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate is sourced from PubChem (CID 2821573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).