N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C18H17BrCl2N2O3S — CID 137130995

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc(Br)c1O
InChIInChI=1S/C18H17BrCl2N2O3S/c1-2-26-16-7-11(6-13(19)18(16)25)8-22-23-17(24)10-27-9-12-14(20)4-3-5-15(12)21/h3-8,25H,2,9-10H2,1H3,(H,23,24)/b22-8-
InChIKeyVRTVRZFBVSEHPH-UYOCIXKTSA-N
MW492.22 g/mol
LogP5.24
Rot. Bonds8

About N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 137130995) has the molecular formula C18H17BrCl2N2O3S and a molecular weight of 492.22 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID137130995
Molecular FormulaC18H17BrCl2N2O3S
Molecular Weight492.22 g/mol
Exact Mass489.95
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc(Br)c1O
InChIInChI=1S/C18H17BrCl2N2O3S/c1-2-26-16-7-11(6-13(19)18(16)25)8-22-23-17(24)10-27-9-12-14(20)4-3-5-15(12)21/h3-8,25H,2,9-10H2,1H3,(H,23,24)/b22-8-
InChIKeyVRTVRZFBVSEHPH-UYOCIXKTSA-N
XLogP5.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.22
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 136726879
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126125307
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 135554219
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126120947
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 4195704
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
methyl 2-[4-[(Z)-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126127575
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126130888

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 137130995) is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is CCOc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is VRTVRZFBVSEHPH-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O3S/c1-2-26-16-7-11(6-13(19)18(16)25)8-22-23-17(24)10-27-9-12-14(20)4-3-5-15(12)21/h3-8,25H,2,9-10H2,1H3,(H,23,24)/b22-8-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 492.22 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 137130995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).