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

C24H23N3O4S — CID 168613507

IUPAC2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-30-20-13-12-18(15-26-27-24(25)32-16-17-8-4-2-5-9-17)14-21(20)31-22(23(28)29)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H2,25,27)(H,28,29)
InChIKeyMLKLHMUBADRBBB-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.48
Rot. Bonds9

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

2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid (PubChem CID 168613507) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
PubChem CID168613507
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-30-20-13-12-18(15-26-27-24(25)32-16-17-8-4-2-5-9-17)14-21(20)31-22(23(28)29)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H2,25,27)(H,28,29)
InChIKeyMLKLHMUBADRBBB-UHFFFAOYSA-N
XLogP4.48
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
CID 168613509
2-[5-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168591498
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612799
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid (CID 168613507) is 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
The InChIKey is MLKLHMUBADRBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-30-20-13-12-18(15-26-27-24(25)32-16-17-8-4-2-5-9-17)14-21(20)31-22(23(28)29)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H2,25,27)(H,28,29).
What are the key properties of 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid?
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid has a molecular weight of 449.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 168613507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).