[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C22H18ClN3O2S — CID 168612676

IUPAC[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESNC(=NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)SCc1ccccc1
InChIInChI=1S/C22H18ClN3O2S/c23-20-9-5-4-8-19(20)21(27)28-18-12-10-16(11-13-18)14-25-26-22(24)29-15-17-6-2-1-3-7-17/h1-14H,15H2,(H2,24,26)
InChIKeyVXJBUOFTMZWOSB-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.14
Rot. Bonds6

About [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 168612676) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID168612676
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESNC(=NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)SCc1ccccc1
InChIInChI=1S/C22H18ClN3O2S/c23-20-9-5-4-8-19(20)21(27)28-18-12-10-16(11-13-18)14-25-26-22(24)29-15-17-6-2-1-3-7-17/h1-14H,15H2,(H2,24,26)
InChIKeyVXJBUOFTMZWOSB-UHFFFAOYSA-N
XLogP5.14
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
(4-methanehydrazonoylphenyl) 2-chlorobenzoate
CID 168530478
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
CID 6897896
[4-(hydroxyiminomethyl)phenyl] 2-chlorobenzoate
CID 880858

Frequently Asked Questions

What is the IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 168612676) is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is NC(=NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)SCc1ccccc1.
What is the InChIKey of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is VXJBUOFTMZWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c23-20-9-5-4-8-19(20)21(27)28-18-12-10-16(11-13-18)14-25-26-22(24)29-15-17-6-2-1-3-7-17/h1-14H,15H2,(H2,24,26).
What are the key properties of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 423.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 168612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).