2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H21BrN2O2S — CID 94849963

IUPAC2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN2O2S/c24-21-10-6-19(7-11-21)15-28-22-12-8-18(9-13-22)14-25-26-23(27)17-29-16-20-4-2-1-3-5-20/h1-14H,15-17H2,(H,26,27)/b25-14-
InChIKeyKDHOFUJIZXYMGX-QFEZKATASA-N
MW469.40 g/mol
LogP5.41
Rot. Bonds9

About 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 94849963) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID94849963
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H21BrN2O2S/c24-21-10-6-19(7-11-21)15-28-22-12-8-18(9-13-22)14-25-26-23(27)17-29-16-20-4-2-1-3-5-20/h1-14H,15-17H2,(H,26,27)/b25-14-
InChIKeyKDHOFUJIZXYMGX-QFEZKATASA-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-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2261303
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
2-(4-bromoanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126367989
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1103505
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300731

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 94849963) is 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSCc1ccccc1)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is KDHOFUJIZXYMGX-QFEZKATASA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c24-21-10-6-19(7-11-21)15-28-22-12-8-18(9-13-22)14-25-26-23(27)17-29-16-20-4-2-1-3-5-20/h1-14H,15-17H2,(H,26,27)/b25-14-.
What are the key properties of 2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]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-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 94849963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).