ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C20H22N2O6S — CID 8867795

IUPACethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-20(24)16-5-3-15(4-6-16)18-8-7-17(28-18)12-21-22-19(23)11-14-9-10-29(25,26)13-14/h3-8,12,14H,2,9-11,13H2,1H3,(H,22,23)/b21-12-/t14-/m0/s1
InChIKeyRVFYSQGNNQUDPW-HKMXWPIPSA-N
MW418.47 g/mol
LogP2.40
Rot. Bonds7

About ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 8867795) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID8867795
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-20(24)16-5-3-15(4-6-16)18-8-7-17(28-18)12-21-22-19(23)11-14-9-10-29(25,26)13-14/h3-8,12,14H,2,9-11,13H2,1H3,(H,22,23)/b21-12-/t14-/m0/s1
InChIKeyRVFYSQGNNQUDPW-HKMXWPIPSA-N
XLogP2.40
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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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-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
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CID 3275052
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]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
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ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
ethyl 4-[5-[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 8867795) is ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C[C@@H]3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is RVFYSQGNNQUDPW-HKMXWPIPSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-27-20(24)16-5-3-15(4-6-16)18-8-7-17(28-18)12-21-22-19(23)11-14-9-10-29(25,26)13-14/h3-8,12,14H,2,9-11,13H2,1H3,(H,22,23)/b21-12-/t14-/m0/s1.
What are the key properties of ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 8867795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).