(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9N3O6S2 — CID 122713736

IUPAC(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O6S2/c20-15-13(3-1-2-12-8-9-14(25-12)19(23)24)27-16(26)17(15)10-4-6-11(7-5-10)18(21)22/h1-9H/b2-1+,13-3-
InChIKeyOWUJOCUMJMLKJF-LIPWGUAESA-N
MW403.40 g/mol
LogP4.06
Rot. Bonds5

About (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713736) has the molecular formula C16H9N3O6S2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713736
Molecular FormulaC16H9N3O6S2
Molecular Weight403.40 g/mol
Exact Mass402.99
IUPAC Name(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O6S2/c20-15-13(3-1-2-12-8-9-14(25-12)19(23)24)27-16(26)17(15)10-4-6-11(7-5-10)18(21)22/h1-9H/b2-1+,13-3-
InChIKeyOWUJOCUMJMLKJF-LIPWGUAESA-N
XLogP4.06
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.06
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

(5E)-3-methyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306364
2-[(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzonitrile
CID 122713925
(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350615
4-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6200965
(5E)-3-anilino-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122712947
(5E)-3-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713118
(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872849
(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870168
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165858
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5290176
(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070311

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713736) is (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OWUJOCUMJMLKJF-LIPWGUAESA-N. The full InChI is InChI=1S/C16H9N3O6S2/c20-15-13(3-1-2-12-8-9-14(25-12)19(23)24)27-16(26)17(15)10-4-6-11(7-5-10)18(21)22/h1-9H/b2-1+,13-3-.
What are the key properties of (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 403.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).