ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H19ClN2O4S — CID 94831827

IUPACethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H19ClN2O4S/c1-2-28-22(27)16-5-3-15(4-6-16)20-12-9-18(29-20)13-24-25-21(26)14-30-19-10-7-17(23)8-11-19/h3-13H,2,14H2,1H3,(H,25,26)/b24-13-
InChIKeyKYHJRDYNOCDHTE-CFRMEGHHSA-N
MW442.92 g/mol
LogP5.02
Rot. Bonds8

About ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 94831827) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID94831827
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Nameethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H19ClN2O4S/c1-2-28-22(27)16-5-3-15(4-6-16)20-12-9-18(29-20)13-24-25-21(26)14-30-19-10-7-17(23)8-11-19/h3-13H,2,14H2,1H3,(H,25,26)/b24-13-
InChIKeyKYHJRDYNOCDHTE-CFRMEGHHSA-N
XLogP5.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.02
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

ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
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ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
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ethyl 4-[5-[[[2-(9H-fluoren-9-ylsulfanyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3757485
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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ethyl 4-[5-[(Z)-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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methyl 4-[[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoate
CID 1153879
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 94831827) is ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)CSc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is KYHJRDYNOCDHTE-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-2-28-22(27)16-5-3-15(4-6-16)20-12-9-18(29-20)13-24-25-21(26)14-30-19-10-7-17(23)8-11-19/h3-13H,2,14H2,1H3,(H,25,26)/b24-13-.
What are the key properties of ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 442.92 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 94831827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).