ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate

C16H17FN4O2S — CID 2798977

IUPACethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N=C(/NN=C(C)c1ccc(F)cc1)SC
InChIInChI=1S/C16H17FN4O2S/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)/b13-10+,20-11?
InChIKeyDKMGYNMPFXONTP-MQFSGWNHSA-N
MW348.40 g/mol
LogP2.83
Rot. Bonds5

About ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate

ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate (PubChem CID 2798977) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate
PubChem CID2798977
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Nameethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N=C(/NN=C(C)c1ccc(F)cc1)SC
InChIInChI=1S/C16H17FN4O2S/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)/b13-10+,20-11?
InChIKeyDKMGYNMPFXONTP-MQFSGWNHSA-N
XLogP2.83
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.83
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'}

Analyze ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate
CID 3744294
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6022107
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3617176
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-fluorobenzamide
CID 9016760
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]cyclopropanecarboxamide
CID 6078923
ethyl 2-cyano-3-(hydrazinylmethylideneamino)prop-2-enoate
CID 71393065
ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812468

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate (CID 2798977) is ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/N=C(/NN=C(C)c1ccc(F)cc1)SC.
What is the InChIKey of ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate?
The InChIKey is DKMGYNMPFXONTP-MQFSGWNHSA-N. The full InChI is InChI=1S/C16H17FN4O2S/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)/b13-10+,20-11?.
What are the key properties of ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[[2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]prop-2-enoate is sourced from PubChem (CID 2798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).