2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C17H17BrN2O3S — CID 1000267

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccccc2Br)ccc1O
InChIInChI=1S/C17H17BrN2O3S/c1-23-16-8-12(6-7-15(16)21)9-19-20-17(22)11-24-10-13-4-2-3-5-14(13)18/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyUYNXOIZIVISBBB-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.55
Rot. Bonds7

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1000267) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID1000267
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccccc2Br)ccc1O
InChIInChI=1S/C17H17BrN2O3S/c1-23-16-8-12(6-7-15(16)21)9-19-20-17(22)11-24-10-13-4-2-3-5-14(13)18/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyUYNXOIZIVISBBB-UHFFFAOYSA-N
XLogP3.55
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.55
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

2-[(2-bromophenyl)methylsulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1237915
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6876875
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 5441019
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153891
2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 2131603
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135624657
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-(2-ethylphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135614342
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 1000267) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSCc2ccccc2Br)ccc1O.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is UYNXOIZIVISBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-23-16-8-12(6-7-15(16)21)9-19-20-17(22)11-24-10-13-4-2-3-5-14(13)18/h2-9,21H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 409.31 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1000267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).