N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide

C20H20BrClN2O3S — CID 126191634

IUPACN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H20BrClN2O3S/c1-3-9-27-20-17(21)11-14(12-18(20)26-2)13-23-24-19(25)8-10-28-16-6-4-15(22)5-7-16/h3-7,11-13H,1,8-10H2,2H3,(H,24,25)/b23-13-
InChIKeyYCGXDMCBBGQXFX-QRVIBDJDSA-N
MW483.82 g/mol
LogP5.31
Rot. Bonds10

About N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 126191634) has the molecular formula C20H20BrClN2O3S and a molecular weight of 483.82 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID126191634
Molecular FormulaC20H20BrClN2O3S
Molecular Weight483.82 g/mol
Exact Mass482.01
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H20BrClN2O3S/c1-3-9-27-20-17(21)11-14(12-18(20)26-2)13-23-24-19(25)8-10-28-16-6-4-15(22)5-7-16/h3-7,11-13H,1,8-10H2,2H3,(H,24,25)/b23-13-
InChIKeyYCGXDMCBBGQXFX-QRVIBDJDSA-N
XLogP5.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126214868
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136847021
[4-[(Z)-[3-(4-chlorophenyl)sulfanylpropanoylhydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6078379
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 124535029

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide (CID 126191634) is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide is C=CCOc1c(Br)cc(/C=N\NC(=O)CCSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is YCGXDMCBBGQXFX-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H20BrClN2O3S/c1-3-9-27-20-17(21)11-14(12-18(20)26-2)13-23-24-19(25)8-10-28-16-6-4-15(22)5-7-16/h3-7,11-13H,1,8-10H2,2H3,(H,24,25)/b23-13-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 483.82 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 126191634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).