ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate

C16H17BrN4O2S — CID 3744294

IUPACethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=C/N=C(/NN=C(C)c1ccc(Br)cc1)SC
InChIInChI=1S/C16H17BrN4O2S/c1-4-23-15(22)13(9-18)10-19-16(24-3)21-20-11(2)12-5-7-14(17)8-6-12/h5-8,10H,4H2,1-3H3,(H,19,21)
InChIKeyLUAYMBWHAOMASW-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate

ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate (PubChem CID 3744294) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate
PubChem CID3744294
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Nameethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=C/N=C(/NN=C(C)c1ccc(Br)cc1)SC
InChIInChI=1S/C16H17BrN4O2S/c1-4-23-15(22)13(9-18)10-19-16(24-3)21-20-11(2)12-5-7-14(17)8-6-12/h5-8,10H,4H2,1-3H3,(H,19,21)
InChIKeyLUAYMBWHAOMASW-UHFFFAOYSA-N
XLogP3.45
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate (CID 3744294) is ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=C/N=C(/NN=C(C)c1ccc(Br)cc1)SC.
What is the InChIKey of ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate?
The InChIKey is LUAYMBWHAOMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-4-23-15(22)13(9-18)10-19-16(24-3)21-20-11(2)12-5-7-14(17)8-6-12/h5-8,10H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate?
ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate has a molecular weight of 409.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3744294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).