[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate

C23H20ClN3O3S — CID 168612917

IUPAC[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H20ClN3O3S/c1-29-20-13-17(14-26-27-23(25)31-15-16-8-4-2-5-9-16)12-19(24)21(20)30-22(28)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H2,25,27)
InChIKeyVHFKIUUXLDILLY-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.15
Rot. Bonds7

About [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate (PubChem CID 168612917) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
PubChem CID168612917
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)cc(Cl)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H20ClN3O3S/c1-29-20-13-17(14-26-27-23(25)31-15-16-8-4-2-5-9-16)12-19(24)21(20)30-22(28)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H2,25,27)
InChIKeyVHFKIUUXLDILLY-UHFFFAOYSA-N
XLogP5.15
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.15
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'}

Analyze [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate with MolForge

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Related Compounds

benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612403
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676

Frequently Asked Questions

What is the IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate (CID 168612917) is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The canonical SMILES for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate is COc1cc(C=NN=C(N)SCc2ccccc2)cc(Cl)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
The InChIKey is VHFKIUUXLDILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-29-20-13-17(14-26-27-23(25)31-15-16-8-4-2-5-9-16)12-19(24)21(20)30-22(28)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H2,25,27).
What are the key properties of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate?
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate has a molecular weight of 453.95 g/mol, XLogP of 5.15, 7 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-chloro-6-methoxyphenyl] benzoate is sourced from PubChem (CID 168612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).