2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide

C23H21BrN2O2S — CID 2261303

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O2S/c24-21-8-4-7-20(13-21)16-29-17-23(27)26-25-14-18-9-11-22(12-10-18)28-15-19-5-2-1-3-6-19/h1-14H,15-17H2,(H,26,27)
InChIKeyRLAOSBCQMHAFAP-UHFFFAOYSA-N
MW469.40 g/mol
LogP5.41
Rot. Bonds9

About 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 2261303) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID2261303
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O2S/c24-21-8-4-7-20(13-21)16-29-17-23(27)26-25-14-18-9-11-22(12-10-18)28-15-19-5-2-1-3-6-19/h1-14H,15-17H2,(H,26,27)
InChIKeyRLAOSBCQMHAFAP-UHFFFAOYSA-N
XLogP5.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.41
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-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 73406075
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077950
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
2-(4-bromoanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126367989
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 2261303) is 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RLAOSBCQMHAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c24-21-8-4-7-20(13-21)16-29-17-23(27)26-25-14-18-9-11-22(12-10-18)28-15-19-5-2-1-3-6-19/h1-14H,15-17H2,(H,26,27).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 469.40 g/mol, XLogP of 5.41, 9 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-[(4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2261303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).