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

C18H13FN2O4S3 — CID 4076858

IUPAC3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O4S3/c19-12-3-1-2-4-13(12)20-17(23)16(28-18(20)26)10-11-5-6-15(27-8-7-22)14(9-11)21(24)25/h1-6,9-10,22H,7-8H2
InChIKeyUNRAFNYYUNECNK-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.22
Rot. Bonds6

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

3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4076858) has the molecular formula C18H13FN2O4S3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4076858
Molecular FormulaC18H13FN2O4S3
Molecular Weight436.51 g/mol
Exact Mass436.00
IUPAC Name3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O4S3/c19-12-3-1-2-4-13(12)20-17(23)16(28-18(20)26)10-11-5-6-15(27-8-7-22)14(9-11)21(24)25/h1-6,9-10,22H,7-8H2
InChIKeyUNRAFNYYUNECNK-UHFFFAOYSA-N
XLogP4.22
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4076858) is 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UNRAFNYYUNECNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S3/c19-12-3-1-2-4-13(12)20-17(23)16(28-18(20)26)10-11-5-6-15(27-8-7-22)14(9-11)21(24)25/h1-6,9-10,22H,7-8H2.
What are the key properties of 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4076858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).