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

C17H17ClN2O3S — CID 1153891

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H17ClN2O3S/c1-23-16-8-13(4-7-15(16)21)9-19-20-17(22)11-24-10-12-2-5-14(18)6-3-12/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyBUQFOPJGDBCLBF-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.44
Rot. Bonds7

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

2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1153891) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID1153891
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H17ClN2O3S/c1-23-16-8-13(4-7-15(16)21)9-19-20-17(22)11-24-10-12-2-5-14(18)6-3-12/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyBUQFOPJGDBCLBF-UHFFFAOYSA-N
XLogP3.44
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.44
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-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137172339
2-[(2-bromophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1000267
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135615167
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 137168706
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 135560328
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
N-(4-chloro-2-methylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 136861867

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 1153891) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CSCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is BUQFOPJGDBCLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-23-16-8-13(4-7-15(16)21)9-19-20-17(22)11-24-10-12-2-5-14(18)6-3-12/h2-9,21H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 364.85 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1153891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).