N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

C21H21N3O3S — CID 5445926

IUPACN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2cc(C)c3ccccc3n2)c1OC
InChIInChI=1S/C21H21N3O3S/c1-14-11-20(23-17-9-5-4-8-16(14)17)28-13-19(25)24-22-12-15-7-6-10-18(26-2)21(15)27-3/h4-12H,13H2,1-3H3,(H,24,25)/b22-12-
InChIKeyRHKQVMWCEYKOBK-UUYOSTAYSA-N
MW395.48 g/mol
LogP3.80
Rot. Bonds7

About N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 5445926) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID5445926
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2cc(C)c3ccccc3n2)c1OC
InChIInChI=1S/C21H21N3O3S/c1-14-11-20(23-17-9-5-4-8-16(14)17)28-13-19(25)24-22-12-15-7-6-10-18(26-2)21(15)27-3/h4-12H,13H2,1-3H3,(H,24,25)/b22-12-
InChIKeyRHKQVMWCEYKOBK-UUYOSTAYSA-N
XLogP3.80
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylquinolin-2-yl)sulfanylacetamide
CID 5445937
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1387858
N-[(2-methoxyphenyl)methylideneamino]-2-quinolin-2-ylsulfanylacetamide
CID 1376615
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
2-(4-methylquinolin-2-yl)sulfanyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 25251087
2-[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 6229388
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 18282815
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 4661365
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1414633
[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474234
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6885436

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 5445926) is N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is COc1cccc(/C=N\NC(=O)CSc2cc(C)c3ccccc3n2)c1OC.
What is the InChIKey of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is RHKQVMWCEYKOBK-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-11-20(23-17-9-5-4-8-16(14)17)28-13-19(25)24-22-12-15-7-6-10-18(26-2)21(15)27-3/h4-12H,13H2,1-3H3,(H,24,25)/b22-12-.
What are the key properties of N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 5445926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).