methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

C20H23N3O4S — CID 6892710

IUPACmethyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-25-12-11-21-20(28)23-22-13-15-5-9-18(10-6-15)27-14-16-3-7-17(8-4-16)19(24)26-2/h3-10,13H,11-12,14H2,1-2H3,(H2,21,23,28)/b22-13+
InChIKeyHHJXVDBRNWOGGI-LPYMAVHISA-N
MW401.49 g/mol
LogP2.50
Rot. Bonds9

About methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6892710) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6892710
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-25-12-11-21-20(28)23-22-13-15-5-9-18(10-6-15)27-14-16-3-7-17(8-4-16)19(24)26-2/h3-10,13H,11-12,14H2,1-2H3,(H2,21,23,28)/b22-13+
InChIKeyHHJXVDBRNWOGGI-LPYMAVHISA-N
XLogP2.50
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 6892710) is methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is HHJXVDBRNWOGGI-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-25-12-11-21-20(28)23-22-13-15-5-9-18(10-6-15)27-14-16-3-7-17(8-4-16)19(24)26-2/h3-10,13H,11-12,14H2,1-2H3,(H2,21,23,28)/b22-13+.
What are the key properties of methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 401.49 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6892710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).