propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

C18H20N2O4S — CID 4927244

IUPACpropyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=Cc2ccc(C)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-10-23-18(22)14-5-7-15(8-6-14)24-12-17(21)20-19-11-16-9-4-13(2)25-16/h4-9,11H,3,10,12H2,1-2H3,(H,20,21)
InChIKeyAJIJGOUMACEYCE-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.15
Rot. Bonds8

About propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4927244) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4927244
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namepropyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=Cc2ccc(C)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-10-23-18(22)14-5-7-15(8-6-14)24-12-17(21)20-19-11-16-9-4-13(2)25-16/h4-9,11H,3,10,12H2,1-2H3,(H,20,21)
InChIKeyAJIJGOUMACEYCE-UHFFFAOYSA-N
XLogP3.15
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.15
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

N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 5420729
propyl 4-[2-[2-(2-methylpropylidene)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927337
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6005253
propyl 4-[2-oxo-2-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]benzoate
CID 4927289
2-(2,6-dimethylphenoxy)-N-[(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 909240
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate
CID 54786846
propyl 4-[2-oxo-2-[2-(1-phenylpropylidene)hydrazinyl]ethoxy]benzoate
CID 4927468
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
ethyl 4-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678556
ethyl 4-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932374

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (CID 4927244) is propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NN=Cc2ccc(C)s2)cc1.
What is the InChIKey of propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is AJIJGOUMACEYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-10-23-18(22)14-5-7-15(8-6-14)24-12-17(21)20-19-11-16-9-4-13(2)25-16/h4-9,11H,3,10,12H2,1-2H3,(H,20,21).
What are the key properties of propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 360.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4927244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).