[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium

C18H12BrF2N4O2S+ — CID 91494453

IUPAC[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
SMILESC=[N+](C)OC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C18H12BrF2N4O2S/c1-24(2)27-16(26)18(20,21)28-17-23-10-15(19)25(17)14-8-7-11(9-22)12-5-3-4-6-13(12)14/h3-8,10H,1H2,2H3/q+1
InChIKeyOUUCNDDHMONJLO-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.15
Rot. Bonds5

About [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium

[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium (PubChem CID 91494453) has the molecular formula C18H12BrF2N4O2S+ and a molecular weight of 466.29 g/mol. Its IUPAC name is [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium.

Molecular Properties

Compound Name[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
PubChem CID91494453
Molecular FormulaC18H12BrF2N4O2S+
Molecular Weight466.29 g/mol
Exact Mass464.98
IUPAC Name[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium
SMILESC=[N+](C)OC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C18H12BrF2N4O2S/c1-24(2)27-16(26)18(20,21)28-17-23-10-15(19)25(17)14-8-7-11(9-22)12-5-3-4-6-13(12)14/h3-8,10H,1H2,2H3/q+1
InChIKeyOUUCNDDHMONJLO-UHFFFAOYSA-N
XLogP4.15
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1-hydroxyethyl)-4-oxopentanoate
CID 149478786
potassium;2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetate;bis(2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetic acid);piperazine
CID 169426982
ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
CID 159196077
CID 70905331
CID 70905331
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide
CID 159873087
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 59225893
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-2-(1H-indol-3-ylmethyl)-4-oxopentanoic acid
CID 158244587
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
CID 59225891
2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
CID 149205030
2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-aminoacetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 162070566
methyl 2-[[2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]amino]acetate
CID 163436436
2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetic acid;2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetic acid;ethyl 2-[(2-aminoacetyl)amino]acetate;ethyl 2-[[2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]acetyl]amino]acetate
CID 160957186

Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium?
The IUPAC name of [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium (CID 91494453) is [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium.
What is the SMILES notation for [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium?
The canonical SMILES for [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium is C=[N+](C)OC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium?
The InChIKey is OUUCNDDHMONJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N4O2S/c1-24(2)27-16(26)18(20,21)28-17-23-10-15(19)25(17)14-8-7-11(9-22)12-5-3-4-6-13(12)14/h3-8,10H,1H2,2H3/q+1.
What are the key properties of [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium?
[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium has a molecular weight of 466.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-2,2-difluoroacetyl]oxy-methyl-methylideneazanium is sourced from PubChem (CID 91494453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).