ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

C17H22N4O4S — CID 136865452

IUPACethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(/C(=O)NC(C)Cc1ccc(C)s1)c1ccn[nH]1
InChIInChI=1S/C17H22N4O4S/c1-4-24-15(22)10-25-21-16(14-7-8-18-20-14)17(23)19-11(2)9-13-6-5-12(3)26-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,20)(H,19,23)/b21-16+
InChIKeyIFGWOTSFLKYMPB-LTGZKZEYSA-N
MW378.45 g/mol
LogP1.81
Rot. Bonds9

About ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (PubChem CID 136865452) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
PubChem CID136865452
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(/C(=O)NC(C)Cc1ccc(C)s1)c1ccn[nH]1
InChIInChI=1S/C17H22N4O4S/c1-4-24-15(22)10-25-21-16(14-7-8-18-20-14)17(23)19-11(2)9-13-6-5-12(3)26-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,20)(H,19,23)/b21-16+
InChIKeyIFGWOTSFLKYMPB-LTGZKZEYSA-N
XLogP1.81
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (CID 136865452) is ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is CCOC(=O)CO/N=C(/C(=O)NC(C)Cc1ccc(C)s1)c1ccn[nH]1.
What is the InChIKey of ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The InChIKey is IFGWOTSFLKYMPB-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-24-15(22)10-25-21-16(14-7-8-18-20-14)17(23)19-11(2)9-13-6-5-12(3)26-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,20)(H,19,23)/b21-16+.
What are the key properties of ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate has a molecular weight of 378.45 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-oxo-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is sourced from PubChem (CID 136865452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).