N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide

C18H18BrClN2O2S — CID 92663668

IUPACN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CSCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H18BrClN2O2S/c1-12(14-5-8-17(24-2)16(19)9-14)21-22-18(23)11-25-10-13-3-6-15(20)7-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)/b21-12-
InChIKeyXCIGHQUXYNCKFA-MTJSOVHGSA-N
MW441.78 g/mol
LogP4.88
Rot. Bonds7

About N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide

N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 92663668) has the molecular formula C18H18BrClN2O2S and a molecular weight of 441.78 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
PubChem CID92663668
Molecular FormulaC18H18BrClN2O2S
Molecular Weight441.78 g/mol
Exact Mass440.00
IUPAC NameN-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CSCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H18BrClN2O2S/c1-12(14-5-8-17(24-2)16(19)9-14)21-22-18(23)11-25-10-13-3-6-15(20)7-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)/b21-12-
InChIKeyXCIGHQUXYNCKFA-MTJSOVHGSA-N
XLogP4.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135630347
2-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 94837778
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153891
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
methyl 4-[(3aS,4R,9bR)-8-[(Z)-N-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 124539789
2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4240241
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
2-(2-bromo-4-chlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 4926099

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (CID 92663668) is N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is COc1ccc(/C(C)=N\NC(=O)CSCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is XCIGHQUXYNCKFA-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H18BrClN2O2S/c1-12(14-5-8-17(24-2)16(19)9-14)21-22-18(23)11-25-10-13-3-6-15(20)7-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)/b21-12-.
What are the key properties of N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 441.78 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92663668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).