ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H20Cl2N4O4S — CID 126237121

IUPACethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc1Cl
InChIInChI=1S/C19H20Cl2N4O4S/c1-4-28-17(27)9-29-18-14(20)6-13(7-15(18)21)8-22-25-16(26)10-30-19-23-11(2)5-12(3)24-19/h5-8H,4,9-10H2,1-3H3,(H,25,26)/b22-8-
InChIKeyHAHZMZBHJWZXRR-UYOCIXKTSA-N
MW471.37 g/mol
LogP3.58
Rot. Bonds9

About ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126237121) has the molecular formula C19H20Cl2N4O4S and a molecular weight of 471.37 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126237121
Molecular FormulaC19H20Cl2N4O4S
Molecular Weight471.37 g/mol
Exact Mass470.06
IUPAC Nameethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc1Cl
InChIInChI=1S/C19H20Cl2N4O4S/c1-4-28-17(27)9-29-18-14(20)6-13(7-15(18)21)8-22-25-16(26)10-30-19-23-11(2)5-12(3)24-19/h5-8H,4,9-10H2,1-3H3,(H,25,26)/b22-8-
InChIKeyHAHZMZBHJWZXRR-UYOCIXKTSA-N
XLogP3.58
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126252264
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
ethyl 2-[2,6-dibromo-4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126206847
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6029033
N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126245372
2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
CID 126243580
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126236676
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126242543
2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126252847
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126237121) is ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is HAHZMZBHJWZXRR-UYOCIXKTSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4S/c1-4-28-17(27)9-29-18-14(20)6-13(7-15(18)21)8-22-25-16(26)10-30-19-23-11(2)5-12(3)24-19/h5-8H,4,9-10H2,1-3H3,(H,25,26)/b22-8-.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 471.37 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126237121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).