3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H15FN2O5S2 — CID 4131854

IUPAC3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H15FN2O5S2/c20-14-4-1-12(2-5-14)11-21-18(24)17(29-19(21)25)10-13-3-6-16(28-8-7-23)15(9-13)22(26)27/h1-6,9-10,23H,7-8,11H2
InChIKeyOVDXVIFGSGWYHH-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.05
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4131854) has the molecular formula C19H15FN2O5S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4131854
Molecular FormulaC19H15FN2O5S2
Molecular Weight434.47 g/mol
Exact Mass434.04
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H15FN2O5S2/c20-14-4-1-12(2-5-14)11-21-18(24)17(29-19(21)25)10-13-3-6-16(28-8-7-23)15(9-13)22(26)27/h1-6,9-10,23H,7-8,11H2
InChIKeyOVDXVIFGSGWYHH-UHFFFAOYSA-N
XLogP4.05
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', '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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}pyrrolidine
CID 4058963
3-Benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2729585
(5E)-5-(2-fluorobenzylidene)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione
CID 1324461
[4-(4-Fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4159262
[4-[(2-Fluorophenyl)methylsulfanyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4689062
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11495664
1-(4-Acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 54571222
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide
CID 139441196
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
5-[(2-Fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2911757
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4131854) is 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVDXVIFGSGWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O5S2/c20-14-4-1-12(2-5-14)11-21-18(24)17(29-19(21)25)10-13-3-6-16(28-8-7-23)15(9-13)22(26)27/h1-6,9-10,23H,7-8,11H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4131854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).