2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C16H12BrN3O3S — CID 136803400

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O3S/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-24-16-19-12-3-1-2-4-14(12)23-16/h1-8,21H,9H2,(H,20,22)/b18-8-
InChIKeyDMUDUAVBZBTJGO-LSCVHKIXSA-N
MW406.26 g/mol
LogP3.54
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136803400) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136803400
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O3S/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-24-16-19-12-3-1-2-4-14(12)23-16/h1-8,21H,9H2,(H,20,22)/b18-8-
InChIKeyDMUDUAVBZBTJGO-LSCVHKIXSA-N
XLogP3.54
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
CID 1418545
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 5394849
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822
N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 6865246
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6865426
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5418808
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 136803400) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2o1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DMUDUAVBZBTJGO-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-24-16-19-12-3-1-2-4-14(12)23-16/h1-8,21H,9H2,(H,20,22)/b18-8-.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 406.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).