methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate

C25H25N3O4S — CID 168613509

IUPACmethyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-30-21-14-13-19(16-27-28-25(26)33-17-18-9-5-3-6-10-18)15-22(21)32-23(24(29)31-2)20-11-7-4-8-12-20/h3-16,23H,17H2,1-2H3,(H2,26,28)
InChIKeyLZXFQDZHHIFPLJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.57
Rot. Bonds9

About methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate

methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate (PubChem CID 168613509) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
PubChem CID168613509
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-30-21-14-13-19(16-27-28-25(26)33-17-18-9-5-3-6-10-18)15-22(21)32-23(24(29)31-2)20-11-7-4-8-12-20/h3-16,23H,17H2,1-2H3,(H2,26,28)
InChIKeyLZXFQDZHHIFPLJ-UHFFFAOYSA-N
XLogP4.57
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168591498
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate (CID 168613509) is methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate is COC(=O)C(Oc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC)c1ccccc1.
What is the InChIKey of methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate?
The InChIKey is LZXFQDZHHIFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-30-21-14-13-19(16-27-28-25(26)33-17-18-9-5-3-6-10-18)15-22(21)32-23(24(29)31-2)20-11-7-4-8-12-20/h3-16,23H,17H2,1-2H3,(H2,26,28).
What are the key properties of methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate?
methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate has a molecular weight of 463.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate is sourced from PubChem (CID 168613509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).