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

C16H9FN2O3S2 — CID 1360732

IUPAC(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H9FN2O3S2/c17-11-3-7-12(8-4-11)18-15(20)14(24-16(18)23)9-10-1-5-13(6-2-10)19(21)22/h1-9H/b14-9+
InChIKeyGIBJJSWLOXNJOY-NTEUORMPSA-N
MW360.39 g/mol
LogP4.14
Rot. Bonds3

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

(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1360732) has the molecular formula C16H9FN2O3S2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1360732
Molecular FormulaC16H9FN2O3S2
Molecular Weight360.39 g/mol
Exact Mass360.00
IUPAC Name(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H9FN2O3S2/c17-11-3-7-12(8-4-11)18-15(20)14(24-16(18)23)9-10-1-5-13(6-2-10)19(21)22/h1-9H/b14-9+
InChIKeyGIBJJSWLOXNJOY-NTEUORMPSA-N
XLogP4.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
(5E)-3-(3-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870234
(5E)-3-(4-nitrophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124560897
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 75128933
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346566

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1360732) is (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GIBJJSWLOXNJOY-NTEUORMPSA-N. The full InChI is InChI=1S/C16H9FN2O3S2/c17-11-3-7-12(8-4-11)18-15(20)14(24-16(18)23)9-10-1-5-13(6-2-10)19(21)22/h1-9H/b14-9+.
What are the key properties of (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1360732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).