[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid

C18H22B2N2O4S2 — CID 89391396

IUPAC[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid
SMILESOB(O)c1cccc(/C=N/CCSSCC/N=C/c2cccc(B(O)O)c2)c1
InChIInChI=1S/C18H22B2N2O4S2/c23-19(24)17-5-1-3-15(11-17)13-21-7-9-27-28-10-8-22-14-16-4-2-6-18(12-16)20(25)26/h1-6,11-14,23-26H,7-10H2/b21-13+,22-14+
InChIKeyMCCTYFKCLQFSDD-JFMUQQRKSA-N
MW416.14 g/mol
LogP-0.03
Rot. Bonds11

About [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid

[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid (PubChem CID 89391396) has the molecular formula C18H22B2N2O4S2 and a molecular weight of 416.14 g/mol. Its IUPAC name is [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid
PubChem CID89391396
Molecular FormulaC18H22B2N2O4S2
Molecular Weight416.14 g/mol
Exact Mass416.12
IUPAC Name[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid
SMILESOB(O)c1cccc(/C=N/CCSSCC/N=C/c2cccc(B(O)O)c2)c1
InChIInChI=1S/C18H22B2N2O4S2/c23-19(24)17-5-1-3-15(11-17)13-21-7-9-27-28-10-8-22-14-16-4-2-6-18(12-16)20(25)26/h1-6,11-14,23-26H,7-10H2/b21-13+,22-14+
InChIKeyMCCTYFKCLQFSDD-JFMUQQRKSA-N
XLogP-0.03
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid?
The IUPAC name of [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid (CID 89391396) is [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid is OB(O)c1cccc(/C=N/CCSSCC/N=C/c2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid?
The InChIKey is MCCTYFKCLQFSDD-JFMUQQRKSA-N. The full InChI is InChI=1S/C18H22B2N2O4S2/c23-19(24)17-5-1-3-15(11-17)13-21-7-9-27-28-10-8-22-14-16-4-2-6-18(12-16)20(25)26/h1-6,11-14,23-26H,7-10H2/b21-13+,22-14+.
What are the key properties of [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid?
[3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid has a molecular weight of 416.14 g/mol, XLogP of -0.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[(3-boronophenyl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]phenyl]boronic acid is sourced from PubChem (CID 89391396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).