[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate

C17H18BrN3O2S — CID 129234389

IUPAC[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate
SMILESCC(=O)O/C(NN)=C(/N)CSc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrN3O2S/c1-11(22)23-17(21-20)16(19)10-24-15-8-4-13(5-9-15)12-2-6-14(18)7-3-12/h2-9,21H,10,19-20H2,1H3/b17-16+
InChIKeyHPWCRUVZFAGVEU-WUKNDPDISA-N
MW408.32 g/mol
LogP3.36
Rot. Bonds6

About [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate

[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate (PubChem CID 129234389) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate
PubChem CID129234389
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate
SMILESCC(=O)O/C(NN)=C(/N)CSc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrN3O2S/c1-11(22)23-17(21-20)16(19)10-24-15-8-4-13(5-9-15)12-2-6-14(18)7-3-12/h2-9,21H,10,19-20H2,1H3/b17-16+
InChIKeyHPWCRUVZFAGVEU-WUKNDPDISA-N
XLogP3.36
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate?
The IUPAC name of [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate (CID 129234389) is [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate.
What is the SMILES notation for [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate?
The canonical SMILES for [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate is CC(=O)O/C(NN)=C(/N)CSc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate?
The InChIKey is HPWCRUVZFAGVEU-WUKNDPDISA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11(22)23-17(21-20)16(19)10-24-15-8-4-13(5-9-15)12-2-6-14(18)7-3-12/h2-9,21H,10,19-20H2,1H3/b17-16+.
What are the key properties of [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate?
[(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate has a molecular weight of 408.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-1-hydrazinylprop-1-enyl] acetate is sourced from PubChem (CID 129234389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).