(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate

C22H20N2O3SSe — CID 139266064

IUPAC(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)On1ccccc1=S)c1ccccc1[Se]Cc1ccccc1
InChIInChI=1S/C22H20N2O3SSe/c1-17(23-26-15-22(25)27-24-14-8-7-13-21(24)28)19-11-5-6-12-20(19)29-16-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3/b23-17+
InChIKeyMCEYUNZHYCGKEM-HAVVHWLPSA-N
MW471.44 g/mol
LogP3.14
Rot. Bonds8

About (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate

(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate (PubChem CID 139266064) has the molecular formula C22H20N2O3SSe and a molecular weight of 471.44 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate
PubChem CID139266064
Molecular FormulaC22H20N2O3SSe
Molecular Weight471.44 g/mol
Exact Mass472.04
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)On1ccccc1=S)c1ccccc1[Se]Cc1ccccc1
InChIInChI=1S/C22H20N2O3SSe/c1-17(23-26-15-22(25)27-24-14-8-7-13-21(24)28)19-11-5-6-12-20(19)29-16-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3/b23-17+
InChIKeyMCEYUNZHYCGKEM-HAVVHWLPSA-N
XLogP3.14
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
CID 10708273
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
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bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
CID 10246133
2-benzylselanyl-N-(pyridin-4-ylmethyl)benzamide
CID 19898974
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
4-methyl-N-[2-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]thiadiazole-5-carboxamide
CID 176908653

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate (CID 139266064) is (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate is C/C(=N\OCC(=O)On1ccccc1=S)c1ccccc1[Se]Cc1ccccc1.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate?
The InChIKey is MCEYUNZHYCGKEM-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H20N2O3SSe/c1-17(23-26-15-22(25)27-24-14-8-7-13-21(24)28)19-11-5-6-12-20(19)29-16-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3/b23-17+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate?
(2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate has a molecular weight of 471.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-[(E)-1-(2-benzylselanylphenyl)ethylideneamino]oxyacetate is sourced from PubChem (CID 139266064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).