2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile

C18H14FN3O2S — CID 42914715

IUPAC2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1s/c(=C\c2cccc(F)c2)c(=O)n1CC1CCCO1
InChIInChI=1S/C18H14FN3O2S/c19-14-4-1-3-12(7-14)8-16-17(23)22(11-15-5-2-6-24-15)18(25-16)13(9-20)10-21/h1,3-4,7-8,15H,2,5-6,11H2/b16-8-
InChIKeyBADUEUDBAODAEN-PXNMLYILSA-N
MW355.39 g/mol
LogP1.25
Rot. Bonds3

About 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 42914715) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID42914715
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1s/c(=C\c2cccc(F)c2)c(=O)n1CC1CCCO1
InChIInChI=1S/C18H14FN3O2S/c19-14-4-1-3-12(7-14)8-16-17(23)22(11-15-5-2-6-24-15)18(25-16)13(9-20)10-21/h1,3-4,7-8,15H,2,5-6,11H2/b16-8-
InChIKeyBADUEUDBAODAEN-PXNMLYILSA-N
XLogP1.25
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-dimethyl-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]-3-oxopentanenitrile
CID 4239090
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 26271389
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide
CID 167847341
(2E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-2-[(5Z)-4-oxo-3-phenyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 6598580
(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276195
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4005909
(2Z)-2-[(5E)-3-butyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 8862137
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 42914715) is 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=c1s/c(=C\c2cccc(F)c2)c(=O)n1CC1CCCO1.
What is the InChIKey of 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is BADUEUDBAODAEN-PXNMLYILSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c19-14-4-1-3-12(7-14)8-16-17(23)22(11-15-5-2-6-24-15)18(25-16)13(9-20)10-21/h1,3-4,7-8,15H,2,5-6,11H2/b16-8-.
What are the key properties of 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 355.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-3-(oxolan-2-ylmethyl)-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 42914715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).