3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14FNO4S3 — CID 75809818

IUPAC3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3ccccc3F)o2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H14FNO4S3/c19-14-4-2-1-3-13(14)15-6-5-12(24-15)9-16-17(21)20(18(25)26-16)11-7-8-27(22,23)10-11/h1-6,9,11H,7-8,10H2
InChIKeyVPFUMKLSADOIMC-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.47
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 75809818) has the molecular formula C18H14FNO4S3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID75809818
Molecular FormulaC18H14FNO4S3
Molecular Weight423.51 g/mol
Exact Mass423.01
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(-c3ccccc3F)o2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H14FNO4S3/c19-14-4-2-1-3-13(14)15-6-5-12(24-15)9-16-17(21)20(18(25)26-16)11-7-8-27(22,23)10-11/h1-6,9,11H,7-8,10H2
InChIKeyVPFUMKLSADOIMC-UHFFFAOYSA-N
XLogP3.47
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372659
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5334596
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6224948
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
3-(1,1-dioxothiolan-3-yl)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936071
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
3-[5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 87469646
(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379471
3-(1,1-dioxothiolan-3-yl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843618
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(5Z)-3-cyclopentyl-5-[[5-(2,3-difluoro-6-methylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491285

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 75809818) is 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3ccccc3F)o2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VPFUMKLSADOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S3/c19-14-4-2-1-3-13(14)15-6-5-12(24-15)9-16-17(21)20(18(25)26-16)11-7-8-27(22,23)10-11/h1-6,9,11H,7-8,10H2.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 423.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 75809818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).