ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C19H19N3O4S — CID 5346349

IUPACethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-26-19(25)14-6-8-15(9-7-14)21-17(23)18(24)22-20-12-13-4-10-16(27-2)11-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/b20-12+
InChIKeyDWYDGUDLZICSDG-UDWIEESQSA-N
MW385.45 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 5346349) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID5346349
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-26-19(25)14-6-8-15(9-7-14)21-17(23)18(24)22-20-12-13-4-10-16(27-2)11-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/b20-12+
InChIKeyDWYDGUDLZICSDG-UDWIEESQSA-N
XLogP2.67
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94846532
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94863679
N-(3-chloro-4-methylphenyl)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 19660391
ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846550
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 136911270
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240897
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 5346349) is ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is DWYDGUDLZICSDG-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-26-19(25)14-6-8-15(9-7-14)21-17(23)18(24)22-20-12-13-4-10-16(27-2)11-5-13/h4-12H,3H2,1-2H3,(H,21,23)(H,22,24)/b20-12+.
What are the key properties of ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 5346349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).