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

C18H12ClFN2O4S3 — CID 4059732

IUPAC3-(3-chloro-4-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)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O4S3/c19-12-9-11(2-3-13(12)20)21-17(24)16(29-18(21)27)8-10-1-4-15(28-6-5-23)14(7-10)22(25)26/h1-4,7-9,23H,5-6H2
InChIKeyNNPLDJXQGIFKQY-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.88
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4059732) has the molecular formula C18H12ClFN2O4S3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4059732
Molecular FormulaC18H12ClFN2O4S3
Molecular Weight470.96 g/mol
Exact Mass469.96
IUPAC Name3-(3-chloro-4-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)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O4S3/c19-12-9-11(2-3-13(12)20)21-17(24)16(29-18(21)27)8-10-1-4-15(28-6-5-23)14(7-10)22(25)26/h1-4,7-9,23H,5-6H2
InChIKeyNNPLDJXQGIFKQY-UHFFFAOYSA-N
XLogP4.88
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.88
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2747650
(5E)-3-(3-chloro-4-fluorophenyl)-5-(3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1299606
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1299608
3-(3-Chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936518
3-(3-Chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3386566
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3625164
5-[[4-(2-Hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4049562
3-(2-Fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4076858
3-[(4-Fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4131854
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4190820
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4425430
3-(2-Fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4605881

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4059732) is 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-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)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NNPLDJXQGIFKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4S3/c19-12-9-11(2-3-13(12)20)21-17(24)16(29-18(21)27)8-10-1-4-15(28-6-5-23)14(7-10)22(25)26/h1-4,7-9,23H,5-6H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.96 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4059732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).