N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide

C16H15BrN2O3S — CID 135479233

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccc2)cc(Br)c1O
InChIInChI=1S/C16H15BrN2O3S/c1-22-14-8-11(7-13(17)16(14)21)9-18-19-15(20)10-23-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+
InChIKeyFRRKVOGHMUFWPR-GIJQJNRQSA-N
MW395.28 g/mol
LogP3.41
Rot. Bonds6

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide (PubChem CID 135479233) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide
PubChem CID135479233
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2ccccc2)cc(Br)c1O
InChIInChI=1S/C16H15BrN2O3S/c1-22-14-8-11(7-13(17)16(14)21)9-18-19-15(20)10-23-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+
InChIKeyFRRKVOGHMUFWPR-GIJQJNRQSA-N
XLogP3.41
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide (CID 135479233) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2ccccc2)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide?
The InChIKey is FRRKVOGHMUFWPR-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-22-14-8-11(7-13(17)16(14)21)9-18-19-15(20)10-23-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,19,20)/b18-9+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide has a molecular weight of 395.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylsulfanylacetamide is sourced from PubChem (CID 135479233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).