2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide

C17H17ClN2O3S — CID 135460559

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIInChI=1S/C17H17ClN2O3S/c1-11(14-8-13(21)6-7-16(14)22)19-20-17(23)10-24-9-12-4-2-3-5-15(12)18/h2-8,21-22H,9-10H2,1H3,(H,20,23)/b19-11+
InChIKeyJRPYLHYQIOUTAV-YBFXNURJSA-N
MW364.85 g/mol
LogP3.52
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135460559) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide
PubChem CID135460559
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O
InChIInChI=1S/C17H17ClN2O3S/c1-11(14-8-13(21)6-7-16(14)22)19-20-17(23)10-24-9-12-4-2-3-5-15(12)18/h2-8,21-22H,9-10H2,1H3,(H,20,23)/b19-11+
InChIKeyJRPYLHYQIOUTAV-YBFXNURJSA-N
XLogP3.52
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide (CID 135460559) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cc(O)ccc1O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is JRPYLHYQIOUTAV-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-11(14-8-13(21)6-7-16(14)22)19-20-17(23)10-24-9-12-4-2-3-5-15(12)18/h2-8,21-22H,9-10H2,1H3,(H,20,23)/b19-11+.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 364.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135460559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).