(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C21H15BrF2N2OS2 — CID 42992908

IUPAC(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H15BrF2N2OS2/c22-17-7-3-2-6-16(17)19(27)18(26-12-4-1-5-13-26)20(28)25-14-8-10-15(11-9-14)29-21(23)24/h1-13,21H,(H-,25,27,28)
InChIKeyWIEKHPQZCFSCBI-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.18
Rot. Bonds6

About (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 42992908) has the molecular formula C21H15BrF2N2OS2 and a molecular weight of 493.40 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID42992908
Molecular FormulaC21H15BrF2N2OS2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Name(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H15BrF2N2OS2/c22-17-7-3-2-6-16(17)19(27)18(26-12-4-1-5-13-26)20(28)25-14-8-10-15(11-9-14)29-21(23)24/h1-13,21H,(H-,25,27,28)
InChIKeyWIEKHPQZCFSCBI-UHFFFAOYSA-N
XLogP5.18
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
CID 3997635
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6008693
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
1-(5-chlorothiophen-2-yl)-3-[4-(difluoromethoxy)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3924927
(E)-3-(benzylamino)-1-(2-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 42994260
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 42992908) is (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is [O-]/C(=C(\C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is WIEKHPQZCFSCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2OS2/c22-17-7-3-2-6-16(17)19(27)18(26-12-4-1-5-13-26)20(28)25-14-8-10-15(11-9-14)29-21(23)24/h1-13,21H,(H-,25,27,28).
What are the key properties of (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
(E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 493.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-3-[4-(difluoromethylsulfanyl)anilino]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 42992908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).