N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

C20H19N3O4S — CID 135460613

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12
InChIInChI=1S/C20H19N3O4S/c1-12-8-18(15-4-3-5-17(27-2)20(15)22-12)28-11-19(26)23-21-10-13-6-7-14(24)9-16(13)25/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+
InChIKeyWQLDNMHYVFKMMU-UFFVCSGVSA-N
MW397.46 g/mol
LogP3.21
Rot. Bonds6

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 135460613) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID135460613
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12
InChIInChI=1S/C20H19N3O4S/c1-12-8-18(15-4-3-5-17(27-2)20(15)22-12)28-11-19(26)23-21-10-13-6-7-14(24)9-16(13)25/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+
InChIKeyWQLDNMHYVFKMMU-UFFVCSGVSA-N
XLogP3.21
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9594938
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 24988481
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
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid benzylidene-hydrazide
CID 9564537
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid (2-methoxy-naphthalen-1-ylmethylene)-hydrazide
CID 9564538
(E)-2-(quinolin-8-yloxy)-N'-(2,4,6-trimethoxybenzylidene)acetohydrazide
CID 9628588
N-[(E)-(4-cyano-3,5-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538167
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 53358664
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56663512
N-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56666362
N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 56670392

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (CID 135460613) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is WQLDNMHYVFKMMU-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-8-18(15-4-3-5-17(27-2)20(15)22-12)28-11-19(26)23-21-10-13-6-7-14(24)9-16(13)25/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 397.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 135460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).