N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

C20H19N3O4S — CID 135468605

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1
InChIInChI=1S/C20H19N3O4S/c1-12-7-19(16-9-15(27-2)5-6-17(16)22-12)28-11-20(26)23-21-10-13-3-4-14(24)8-18(13)25/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+
InChIKeyKYNYLWHOTVLRFP-UFFVCSGVSA-N
MW397.46 g/mol
LogP3.21
Rot. Bonds6

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 135468605) 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-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID135468605
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1
InChIInChI=1S/C20H19N3O4S/c1-12-7-19(16-9-15(27-2)5-6-17(16)22-12)28-11-20(26)23-21-10-13-3-4-14(24)8-18(13)25/h3-10,24-25H,11H2,1-2H3,(H,23,26)/b21-10+
InChIKeyKYNYLWHOTVLRFP-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

N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642071
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)acetamide
CID 767055
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 3168482
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
CID 864465
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135841658

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide (CID 135468605) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is KYNYLWHOTVLRFP-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-7-19(16-9-15(27-2)5-6-17(16)22-12)28-11-20(26)23-21-10-13-3-4-14(24)8-18(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-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-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-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 135468605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).