N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide

C19H17N3O3S — CID 135673668

IUPACN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1cccc2cccnc12)c1ccc(O)cc1O
InChIInChI=1S/C19H17N3O3S/c1-12(15-8-7-14(23)10-16(15)24)21-22-18(25)11-26-17-6-2-4-13-5-3-9-20-19(13)17/h2-10,23-24H,11H2,1H3,(H,22,25)/b21-12+
InChIKeyWMLIROYRYICLKR-CIAFOILYSA-N
MW367.43 g/mol
LogP3.28
Rot. Bonds5

About N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide

N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide (PubChem CID 135673668) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide
PubChem CID135673668
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1cccc2cccnc12)c1ccc(O)cc1O
InChIInChI=1S/C19H17N3O3S/c1-12(15-8-7-14(23)10-16(15)24)21-22-18(25)11-26-17-6-2-4-13-5-3-9-20-19(13)17/h2-10,23-24H,11H2,1H3,(H,22,25)/b21-12+
InChIKeyWMLIROYRYICLKR-CIAFOILYSA-N
XLogP3.28
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide?
The IUPAC name of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide (CID 135673668) is N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide is C/C(=N\NC(=O)CSc1cccc2cccnc12)c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide?
The InChIKey is WMLIROYRYICLKR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(15-8-7-14(23)10-16(15)24)21-22-18(25)11-26-17-6-2-4-13-5-3-9-20-19(13)17/h2-10,23-24H,11H2,1H3,(H,22,25)/b21-12+.
What are the key properties of N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide?
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide has a molecular weight of 367.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-quinolin-8-ylsulfanylacetamide is sourced from PubChem (CID 135673668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).