N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

C19H17N3O3S — CID 135468566

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-12-8-19(21-16-5-3-2-4-15(12)16)26-11-18(25)22-20-10-13-6-7-14(23)9-17(13)24/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+
InChIKeyGINBRAZUELQADJ-KEBDBYFISA-N
MW367.43 g/mol
LogP3.20
Rot. Bonds5

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 135468566) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID135468566
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-12-8-19(21-16-5-3-2-4-15(12)16)26-11-18(25)22-20-10-13-6-7-14(23)9-17(13)24/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+
InChIKeyGINBRAZUELQADJ-KEBDBYFISA-N
XLogP3.20
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 ≤ 53.20
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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Related Compounds

(Quinolin-2-ylsulfanyl)-acetic acid (4-hydroxy-benzylidene)-hydrazide
CID 135403117
2-ethyl-N'-[(Z)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]quinoline-4-carbohydrazide
CID 135457689
4-[(2-Methyl-quinolin-4-yl)-hydrazonomethyl]-benzene-1,3-diol
CID 135468585
N'-[(1E)-(2-hydroxyphenyl)methylene]-2-(quinolin-2-ylthio)acetohydrazide
CID 135603957
2-(8-methoxy-2-methyl-quinolin-4-yl)sulfanyl-N''-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]ethanehydrazide
CID 135460613
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(quinolin-8-ylsulfanyl)acetohydrazide
CID 135403510
2-(quinolin-2-ylsulfanyl)-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
CID 6898499
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 9564523
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56677229
N'-[(E)-(2-methoxyphenyl)methylidene]-2-(quinolin-2-ylsulfanyl)acetohydrazide
CID 6898485
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56663510
(4-Methyl-quinolin-2-ylsulfanyl)-acetic acid (3,4-dihydroxy-benzylidene)-hydrazide
CID 135468565

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 135468566) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)N/N=C/c2ccc(O)cc2O)nc2ccccc12.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is GINBRAZUELQADJ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-8-19(21-16-5-3-2-4-15(12)16)26-11-18(25)22-20-10-13-6-7-14(23)9-17(13)24/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 367.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135468566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).