(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

C24H20BrCl3N2O3S — CID 124534843

IUPAC(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20BrCl3N2O3S/c1-14(34-18-6-4-17(26)5-7-18)24(31)30-29-12-16-9-19(25)23(22(11-16)32-2)33-13-15-3-8-20(27)21(28)10-15/h3-12,14H,13H2,1-2H3,(H,30,31)/b29-12-/t14-/m0/s1
InChIKeyKPMIGMBNYPHCPM-OXYFLWBYSA-N
MW602.77 g/mol
LogP7.63
Rot. Bonds9

About (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 124534843) has the molecular formula C24H20BrCl3N2O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID124534843
Molecular FormulaC24H20BrCl3N2O3S
Molecular Weight602.77 g/mol
Exact Mass599.94
IUPAC Name(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20BrCl3N2O3S/c1-14(34-18-6-4-17(26)5-7-18)24(31)30-29-12-16-9-19(25)23(22(11-16)32-2)33-13-15-3-8-20(27)21(28)10-15/h3-12,14H,13H2,1-2H3,(H,30,31)/b29-12-/t14-/m0/s1
InChIKeyKPMIGMBNYPHCPM-OXYFLWBYSA-N
XLogP7.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 57.63
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

(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 124535373
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192171
N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3977241
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124543066
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 3328869
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126024353

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 124534843) is (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is COc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is KPMIGMBNYPHCPM-OXYFLWBYSA-N. The full InChI is InChI=1S/C24H20BrCl3N2O3S/c1-14(34-18-6-4-17(26)5-7-18)24(31)30-29-12-16-9-19(25)23(22(11-16)32-2)33-13-15-3-8-20(27)21(28)10-15/h3-12,14H,13H2,1-2H3,(H,30,31)/b29-12-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 602.77 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 124534843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).