N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide

C31H28BrN3O3S — CID 171978962

IUPACN-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C31H28BrN3O3S/c32-27-17-9-8-16-26(27)30(36)34-28(22-39-21-24-13-5-2-6-14-24)31(37)35-33-19-25-15-7-10-18-29(25)38-20-23-11-3-1-4-12-23/h1-19,28H,20-22H2,(H,34,36)(H,35,37)/b33-19+
InChIKeyDBFAVELTEKDHAL-HNSNBQBZSA-N
MW602.55 g/mol
LogP6.21
Rot. Bonds12

About N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide

N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide (PubChem CID 171978962) has the molecular formula C31H28BrN3O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide
PubChem CID171978962
Molecular FormulaC31H28BrN3O3S
Molecular Weight602.55 g/mol
Exact Mass601.10
IUPAC NameN-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide
SMILESO=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C31H28BrN3O3S/c32-27-17-9-8-16-26(27)30(36)34-28(22-39-21-24-13-5-2-6-14-24)31(37)35-33-19-25-15-7-10-18-29(25)38-20-23-11-3-1-4-12-23/h1-19,28H,20-22H2,(H,34,36)(H,35,37)/b33-19+
InChIKeyDBFAVELTEKDHAL-HNSNBQBZSA-N
XLogP6.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
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-bromo-N-[1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3978126
N-[3-benzylsulfanyl-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 171978925
2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3888666
N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 171979203
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 46501155
2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6153999
2-bromo-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146902
2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241637
2-iodo-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6285866
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891

Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide (CID 171978962) is N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide is O=C(NC(CSCc1ccccc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1)c1ccccc1Br.
What is the InChIKey of N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide?
The InChIKey is DBFAVELTEKDHAL-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H28BrN3O3S/c32-27-17-9-8-16-26(27)30(36)34-28(22-39-21-24-13-5-2-6-14-24)31(37)35-33-19-25-15-7-10-18-29(25)38-20-23-11-3-1-4-12-23/h1-19,28H,20-22H2,(H,34,36)(H,35,37)/b33-19+.
What are the key properties of N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide?
N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide has a molecular weight of 602.55 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-oxo-1-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 171978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).