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

C18H14N2O6S3 — CID 5334596

IUPAC(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H14N2O6S3/c21-17-16(28-18(27)19(17)13-7-8-29(24,25)10-13)9-14-5-6-15(26-14)11-1-3-12(4-2-11)20(22)23/h1-6,9,13H,7-8,10H2/b16-9+
InChIKeyTTWRZZPAKUKQGA-CXUHLZMHSA-N
MW450.52 g/mol
LogP3.24
Rot. Bonds4

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

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5334596) has the molecular formula C18H14N2O6S3 and a molecular weight of 450.52 g/mol. Its IUPAC name is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5334596
Molecular FormulaC18H14N2O6S3
Molecular Weight450.52 g/mol
Exact Mass450.00
IUPAC Name(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H14N2O6S3/c21-17-16(28-18(27)19(17)13-7-8-29(24,25)10-13)9-14-5-6-15(26-14)11-1-3-12(4-2-11)20(22)23/h1-6,9,13H,7-8,10H2/b16-9+
InChIKeyTTWRZZPAKUKQGA-CXUHLZMHSA-N
XLogP3.24
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-(1,1-dioxothiolan-3-yl)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75809818
(5E)-3-tert-butyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136460
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531352
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6224948
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6036943
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
3-cyclohexyl-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74830408
(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872849
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5334596) is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TTWRZZPAKUKQGA-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14N2O6S3/c21-17-16(28-18(27)19(17)13-7-8-29(24,25)10-13)9-14-5-6-15(26-14)11-1-3-12(4-2-11)20(22)23/h1-6,9,13H,7-8,10H2/b16-9+.
What are the key properties of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5334596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).