2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

C17H17BrN2O2S — CID 135627874

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccccc1Br)c1ccccc1O
InChIInChI=1S/C17H17BrN2O2S/c1-12(14-7-3-5-9-16(14)21)19-20-17(22)11-23-10-13-6-2-4-8-15(13)18/h2-9,21H,10-11H2,1H3,(H,20,22)/b19-12+
InChIKeyUDUQJPAYYTYHBX-XDHOZWIPSA-N
MW393.31 g/mol
LogP3.93
Rot. Bonds6

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135627874) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135627874
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccccc1Br)c1ccccc1O
InChIInChI=1S/C17H17BrN2O2S/c1-12(14-7-3-5-9-16(14)21)19-20-17(22)11-23-10-13-6-2-4-8-15(13)18/h2-9,21H,10-11H2,1H3,(H,20,22)/b19-12+
InChIKeyUDUQJPAYYTYHBX-XDHOZWIPSA-N
XLogP3.93
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (CID 135627874) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSCc1ccccc1Br)c1ccccc1O.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is UDUQJPAYYTYHBX-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-12(14-7-3-5-9-16(14)21)19-20-17(22)11-23-10-13-6-2-4-8-15(13)18/h2-9,21H,10-11H2,1H3,(H,20,22)/b19-12+.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 393.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135627874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).