[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate

C20H19ClN2O4S — CID 1180428

IUPAC[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1cc(C=NNC(=O)CSc2ccc(Cl)cc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C20H19ClN2O4S/c1-26-18-10-13(2-9-17(18)27-20(25)14-3-4-14)11-22-23-19(24)12-28-16-7-5-15(21)6-8-16/h2,5-11,14H,3-4,12H2,1H3,(H,23,24)
InChIKeyVWRKYLJQGFEWGG-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.91
Rot. Bonds8

About [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate

[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate (PubChem CID 1180428) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
PubChem CID1180428
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1cc(C=NNC(=O)CSc2ccc(Cl)cc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C20H19ClN2O4S/c1-26-18-10-13(2-9-17(18)27-20(25)14-3-4-14)11-22-23-19(24)12-28-16-7-5-15(21)6-8-16/h2,5-11,14H,3-4,12H2,1H3,(H,23,24)
InChIKeyVWRKYLJQGFEWGG-UHFFFAOYSA-N
XLogP3.91
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9175017
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208840
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9357789
methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate (CID 1180428) is [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate is COc1cc(C=NNC(=O)CSc2ccc(Cl)cc2)ccc1OC(=O)C1CC1.
What is the InChIKey of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The InChIKey is VWRKYLJQGFEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-26-18-10-13(2-9-17(18)27-20(25)14-3-4-14)11-22-23-19(24)12-28-16-7-5-15(21)6-8-16/h2,5-11,14H,3-4,12H2,1H3,(H,23,24).
What are the key properties of [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate?
[4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate has a molecular weight of 418.90 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate is sourced from PubChem (CID 1180428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).