2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H9FN4O5S — CID 4211416

IUPAC2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H9FN4O5S/c21-13-1-3-14(4-2-13)24-19(26)18(31-20(24)12(8-22)9-23)6-11-5-16-17(30-10-29-16)7-15(11)25(27)28/h1-7H,10H2
InChIKeyUKLCHQHTTDYNES-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.70
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 4211416) has the molecular formula C20H9FN4O5S and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID4211416
Molecular FormulaC20H9FN4O5S
Molecular Weight436.38 g/mol
Exact Mass436.03
IUPAC Name2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H9FN4O5S/c21-13-1-3-14(4-2-13)24-19(26)18(31-20(24)12(8-22)9-23)6-11-5-16-17(30-10-29-16)7-15(11)25(27)28/h1-7H,10H2
InChIKeyUKLCHQHTTDYNES-UHFFFAOYSA-N
XLogP1.70
TPSA131.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[(2,4-difluorophenyl)methylidene]-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863174
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
2-[3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 5201542
methyl 5-(4-chloro-3-nitrophenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23739692
2-[3-(4-fluorophenyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 3878149
1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
CID 3551712
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3449458
5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1348305
2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 5140180
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
2-[(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 26271389

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 4211416) is 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=c1sc(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is UKLCHQHTTDYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9FN4O5S/c21-13-1-3-14(4-2-13)24-19(26)18(31-20(24)12(8-22)9-23)6-11-5-16-17(30-10-29-16)7-15(11)25(27)28/h1-7H,10H2.
What are the key properties of 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 436.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 4211416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).