[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid

C22H22BN3O3S — CID 168613840

IUPAC[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
SMILESNC(=NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1)SCc1ccccc1
InChIInChI=1S/C22H22BN3O3S/c24-22(30-16-18-9-5-2-6-10-18)26-25-14-19-11-12-21(20(13-19)23(27)28)29-15-17-7-3-1-4-8-17/h1-14,27-28H,15-16H2,(H2,24,26)
InChIKeyAYPYUTDPRRFGIJ-UHFFFAOYSA-N
MW419.32 g/mol
LogP2.53
Rot. Bonds8

About [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid

[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid (PubChem CID 168613840) has the molecular formula C22H22BN3O3S and a molecular weight of 419.32 g/mol. Its IUPAC name is [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
PubChem CID168613840
Molecular FormulaC22H22BN3O3S
Molecular Weight419.32 g/mol
Exact Mass419.15
IUPAC Name[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
SMILESNC(=NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1)SCc1ccccc1
InChIInChI=1S/C22H22BN3O3S/c24-22(30-16-18-9-5-2-6-10-18)26-25-14-19-11-12-21(20(13-19)23(27)28)29-15-17-7-3-1-4-8-17/h1-14,27-28H,15-16H2,(H2,24,26)
InChIKeyAYPYUTDPRRFGIJ-UHFFFAOYSA-N
XLogP2.53
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
[5-[(carbamoylhydrazinylidene)methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168534084
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306

Frequently Asked Questions

What is the IUPAC name of [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid (CID 168613840) is [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid is NC(=NN=Cc1ccc(OCc2ccccc2)c(B(O)O)c1)SCc1ccccc1.
What is the InChIKey of [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid?
The InChIKey is AYPYUTDPRRFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN3O3S/c24-22(30-16-18-9-5-2-6-10-18)26-25-14-19-11-12-21(20(13-19)23(27)28)29-15-17-7-3-1-4-8-17/h1-14,27-28H,15-16H2,(H2,24,26).
What are the key properties of [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid?
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid has a molecular weight of 419.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 168613840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).