(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate

C24H26F5N5O4S — CID 166479267

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate
SMILESN/N=C(\C=N\CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCCCNC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C24H26F5N5O4S/c25-18-19(26)21(28)23(22(29)20(18)27)38-17(36)8-11-37-12-10-31-13-15(34-30)3-1-2-9-32-24(39)33-14-4-6-16(35)7-5-14/h4-7,13,35H,1-3,8-12,30H2,(H2,32,33,39)/b31-13+,34-15-
InChIKeyHNHCWECHHFESQS-XMPHIXFESA-N
MW575.56 g/mol
LogP3.94
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate (PubChem CID 166479267) has the molecular formula C24H26F5N5O4S and a molecular weight of 575.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate
PubChem CID166479267
Molecular FormulaC24H26F5N5O4S
Molecular Weight575.56 g/mol
Exact Mass575.16
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate
SMILESN/N=C(\C=N\CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCCCNC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C24H26F5N5O4S/c25-18-19(26)21(28)23(22(29)20(18)27)38-17(36)8-11-37-12-10-31-13-15(34-30)3-1-2-9-32-24(39)33-14-4-6-16(35)7-5-14/h4-7,13,35H,1-3,8-12,30H2,(H2,32,33,39)/b31-13+,34-15-
InChIKeyHNHCWECHHFESQS-XMPHIXFESA-N
XLogP3.94
TPSA130.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 174034287
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166478997
1-[(5Z)-6-[2-[2-[2-[2-[3-cyclopropylidene-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]-5-hydrazinylidenehexyl]-3-(3,4-dihydroxyphenyl)urea
CID 166478983
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[[4-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propyl-2-bicyclo[5.2.0]non-1(7)-enyl]oxy]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]propanoate
CID 166479112
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(5Z)-5-hydrazinylidene-6-[2-[3-oxo-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propoxy]ethylimino]hexyl]amino]-5-oxopentanoic acid
CID 164574775
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170718887
N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide
CID 174064003
(2,3,4,5,6-pentafluorophenyl) 3-[2-[[4-[(2S,5S)-6-[2-(dihydroxyamino)ethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydrazinylidenebutylidene]amino]ethoxy]propanoate
CID 174034286
ethane;(2,3,4,6-tetrafluoro-5-methylphenyl) 3-[5-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propylidene]amino]pentoxy]propanoate
CID 166478962
1-(3-aminopropyl)-3-(4-hydroxyphenyl)thiourea
CID 87650524
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90119172

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate (CID 166479267) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate is N/N=C(\C=N\CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCCCNC(=S)Nc1ccc(O)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate?
The InChIKey is HNHCWECHHFESQS-XMPHIXFESA-N. The full InChI is InChI=1S/C24H26F5N5O4S/c25-18-19(26)21(28)23(22(29)20(18)27)38-17(36)8-11-37-12-10-31-13-15(34-30)3-1-2-9-32-24(39)33-14-4-6-16(35)7-5-14/h4-7,13,35H,1-3,8-12,30H2,(H2,32,33,39)/b31-13+,34-15-.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate has a molecular weight of 575.56 g/mol, XLogP of 3.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate is sourced from PubChem (CID 166479267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).