[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C24H23N3O3S — CID 168612691

IUPAC[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-2-29-22-15-19(13-14-21(22)30-23(28)20-11-7-4-8-12-20)16-26-27-24(25)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H2,25,27)
InChIKeyQUYPXUBPZGAAKK-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.89
Rot. Bonds8

About [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 168612691) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID168612691
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H23N3O3S/c1-2-29-22-15-19(13-14-21(22)30-23(28)20-11-7-4-8-12-20)16-26-27-24(25)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H2,25,27)
InChIKeyQUYPXUBPZGAAKK-UHFFFAOYSA-N
XLogP4.89
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
CID 168612616
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
CID 168613442
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365

Frequently Asked Questions

What is the IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 168612691) is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is QUYPXUBPZGAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-29-22-15-19(13-14-21(22)30-23(28)20-11-7-4-8-12-20)16-26-27-24(25)31-17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3,(H2,25,27).
What are the key properties of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 433.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 168612691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).