methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H18Cl2N2O4S — CID 126127575

IUPACmethyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-26-19(25)10-27-14-7-5-13(6-8-14)9-22-23-18(24)12-28-11-15-16(20)3-2-4-17(15)21/h2-9H,10-12H2,1H3,(H,23,24)/b22-9-
InChIKeyXQXXNJWKBPCHDM-AFPJDJCSSA-N
MW441.34 g/mol
LogP3.93
Rot. Bonds9

About methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126127575) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126127575
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Namemethyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-26-19(25)10-27-14-7-5-13(6-8-14)9-22-23-18(24)12-28-11-15-16(20)3-2-4-17(15)21/h2-9H,10-12H2,1H3,(H,23,24)/b22-9-
InChIKeyXQXXNJWKBPCHDM-AFPJDJCSSA-N
XLogP3.93
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126120947
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126144862
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126130888
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 137130995
tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1103505
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126131430
tert-butyl 2-[4-[[[2-[(2-methylphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5131179
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126125307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126127575) is methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is XQXXNJWKBPCHDM-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-26-19(25)10-27-14-7-5-13(6-8-14)9-22-23-18(24)12-28-11-15-16(20)3-2-4-17(15)21/h2-9H,10-12H2,1H3,(H,23,24)/b22-9-.
What are the key properties of methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 441.34 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126127575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).