N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C20H18BrN3O2S — CID 44538165

IUPACN-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1Br
InChIInChI=1S/C20H18BrN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+
InChIKeyUNONQWJYKQRFCG-SSDVNMTOSA-N
MW444.35 g/mol
LogP4.56
Rot. Bonds6

About N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 44538165) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID44538165
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC NameN-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1Br
InChIInChI=1S/C20H18BrN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+
InChIKeyUNONQWJYKQRFCG-SSDVNMTOSA-N
XLogP4.56
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494
2-(2,8-dimethylquinolin-4-yl)sulfanyl-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 5433687
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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 135641705
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(8-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130777
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 25251093
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 44538165) is N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1Br.
What is the InChIKey of N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is UNONQWJYKQRFCG-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-13-9-19(15-5-3-4-6-17(15)23-13)27-12-20(25)24-22-11-14-7-8-16(21)18(10-14)26-2/h3-11H,12H2,1-2H3,(H,24,25)/b22-11+.
What are the key properties of N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 444.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 44538165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).