2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide

C16H12BrN3O2S — CID 1418545

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NN=Cc1ccccc1Br
InChIInChI=1S/C16H12BrN3O2S/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-23-16-19-13-7-3-4-8-14(13)22-16/h1-9H,10H2,(H,20,21)
InChIKeyOLNHFOSOXGOOJI-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.83
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide (PubChem CID 1418545) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
PubChem CID1418545
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NN=Cc1ccccc1Br
InChIInChI=1S/C16H12BrN3O2S/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-23-16-19-13-7-3-4-8-14(13)22-16/h1-9H,10H2,(H,20,21)
InChIKeyOLNHFOSOXGOOJI-UHFFFAOYSA-N
XLogP3.83
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(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-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822
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
N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 6865246
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5418808
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide (CID 1418545) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2o1)NN=Cc1ccccc1Br.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide?
The InChIKey is OLNHFOSOXGOOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-23-16-19-13-7-3-4-8-14(13)22-16/h1-9H,10H2,(H,20,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide has a molecular weight of 390.26 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 1418545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).