methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C19H18ClIN2O5S — CID 126216386

IUPACmethyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H18ClIN2O5S/c1-26-16-8-12(7-15(21)19(16)28-10-18(25)27-2)9-22-23-17(24)11-29-14-5-3-13(20)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)/b22-9-
InChIKeyFJECKWMAYDJGDL-AFPJDJCSSA-N
MW548.79 g/mol
LogP3.75
Rot. Bonds9

About methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126216386) has the molecular formula C19H18ClIN2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID126216386
Molecular FormulaC19H18ClIN2O5S
Molecular Weight548.79 g/mol
Exact Mass547.97
IUPAC Namemethyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H18ClIN2O5S/c1-26-16-8-12(7-15(21)19(16)28-10-18(25)27-2)9-22-23-17(24)11-29-14-5-3-13(20)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)/b22-9-
InChIKeyFJECKWMAYDJGDL-AFPJDJCSSA-N
XLogP3.75
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 126215637
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126252264
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126218836
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 126221063
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126207640
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126216386) is methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is FJECKWMAYDJGDL-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H18ClIN2O5S/c1-26-16-8-12(7-15(21)19(16)28-10-18(25)27-2)9-22-23-17(24)11-29-14-5-3-13(20)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)/b22-9-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 548.79 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126216386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).