ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate

C11H14BrN3O2S — CID 139449064

IUPACethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
SMILESCCOC(=O)/C(N)=C(/NN)Sc1ccc(Br)cc1
InChIInChI=1S/C11H14BrN3O2S/c1-2-17-11(16)9(13)10(15-14)18-8-5-3-7(12)4-6-8/h3-6,15H,2,13-14H2,1H3/b10-9+
InChIKeyXEISFAQFIJFKKZ-MDZDMXLPSA-N
MW332.22 g/mol
LogP1.70
Rot. Bonds5

About ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate

ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate (PubChem CID 139449064) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
PubChem CID139449064
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Nameethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
SMILESCCOC(=O)/C(N)=C(/NN)Sc1ccc(Br)cc1
InChIInChI=1S/C11H14BrN3O2S/c1-2-17-11(16)9(13)10(15-14)18-8-5-3-7(12)4-6-8/h3-6,15H,2,13-14H2,1H3/b10-9+
InChIKeyXEISFAQFIJFKKZ-MDZDMXLPSA-N
XLogP1.70
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
2-(4-bromophenyl)sulfanyl-3-methoxypropanehydrazide
CID 103229934
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
(E)-3-amino-3-[4-(4-bromophenyl)phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
CID 142618251
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate?
The IUPAC name of ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate (CID 139449064) is ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate is CCOC(=O)/C(N)=C(/NN)Sc1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate?
The InChIKey is XEISFAQFIJFKKZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-2-17-11(16)9(13)10(15-14)18-8-5-3-7(12)4-6-8/h3-6,15H,2,13-14H2,1H3/b10-9+.
What are the key properties of ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate?
ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate has a molecular weight of 332.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate is sourced from PubChem (CID 139449064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).