N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

C26H26BrN3O2S — CID 46501155

IUPACN-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
SMILESC/C(=N\NC(=O)C(CSCc1ccccc1)NC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C26H26BrN3O2S/c1-18-12-14-21(15-13-18)19(2)29-30-26(32)24(17-33-16-20-8-4-3-5-9-20)28-25(31)22-10-6-7-11-23(22)27/h3-15,24H,16-17H2,1-2H3,(H,28,31)(H,30,32)/b29-19+
InChIKeyXXMBKJIGVPJHAN-VUTHCHCSSA-N
MW524.48 g/mol
LogP5.33
Rot. Bonds9

About N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide

N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (PubChem CID 46501155) has the molecular formula C26H26BrN3O2S and a molecular weight of 524.48 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
PubChem CID46501155
Molecular FormulaC26H26BrN3O2S
Molecular Weight524.48 g/mol
Exact Mass523.09
IUPAC NameN-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
SMILESC/C(=N\NC(=O)C(CSCc1ccccc1)NC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C26H26BrN3O2S/c1-18-12-14-21(15-13-18)19(2)29-30-26(32)24(17-33-16-20-8-4-3-5-9-20)28-25(31)22-10-6-7-11-23(22)27/h3-15,24H,16-17H2,1-2H3,(H,28,31)(H,30,32)/b29-19+
InChIKeyXXMBKJIGVPJHAN-VUTHCHCSSA-N
XLogP5.33
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
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

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ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The IUPAC name of N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide (CID 46501155) is N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is C/C(=N\NC(=O)C(CSCc1ccccc1)NC(=O)c1ccccc1Br)c1ccc(C)cc1.
What is the InChIKey of N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
The InChIKey is XXMBKJIGVPJHAN-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H26BrN3O2S/c1-18-12-14-21(15-13-18)19(2)29-30-26(32)24(17-33-16-20-8-4-3-5-9-20)28-25(31)22-10-6-7-11-23(22)27/h3-15,24H,16-17H2,1-2H3,(H,28,31)(H,30,32)/b29-19+.
What are the key properties of N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide?
N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide has a molecular weight of 524.48 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 46501155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).