2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

C22H19BrN2O2S — CID 2261301

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19BrN2O2S/c23-19-8-4-7-18(12-19)15-28-16-22(26)25-24-14-17-6-5-11-21(13-17)27-20-9-2-1-3-10-20/h1-14H,15-16H2,(H,25,26)
InChIKeyJWNRWWPSDSNFCO-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.62
Rot. Bonds8

About 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 2261301) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID2261301
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H19BrN2O2S/c23-19-8-4-7-18(12-19)15-28-16-22(26)25-24-14-17-6-5-11-21(13-17)27-20-9-2-1-3-10-20/h1-14H,15-16H2,(H,25,26)
InChIKeyJWNRWWPSDSNFCO-UHFFFAOYSA-N
XLogP5.62
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2261303
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077950
N-(3-bromophenyl)-N'-[(E)-(3-phenoxyphenyl)methylideneamino]butanediamide
CID 6874211
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663638
N-[(3-chlorophenyl)methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 3639982
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268441
N-[(3-bromophenyl)methylideneamino]-2-phenoxyacetamide
CID 4084520
2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 73406075
2-[(3-bromophenyl)methylsulfanyl]-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 2261299
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6887095

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (CID 2261301) is 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is O=C(CSCc1cccc(Br)c1)NN=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is JWNRWWPSDSNFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c23-19-8-4-7-18(12-19)15-28-16-22(26)25-24-14-17-6-5-11-21(13-17)27-20-9-2-1-3-10-20/h1-14H,15-16H2,(H,25,26).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 455.38 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2261301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).