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

C17H11FN2O4S — CID 1324461

IUPAC(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2F)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN2O4S/c18-14-7-2-1-5-12(14)9-15-16(21)19(17(22)25-15)10-11-4-3-6-13(8-11)20(23)24/h1-9H,10H2/b15-9+
InChIKeyOAIIYVQBCASVED-OQLLNIDSSA-N
MW358.35 g/mol
LogP3.97
Rot. Bonds4

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

(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1324461) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1324461
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2F)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN2O4S/c18-14-7-2-1-5-12(14)9-15-16(21)19(17(22)25-15)10-11-4-3-6-13(8-11)20(23)24/h1-9H,10H2/b15-9+
InChIKeyOAIIYVQBCASVED-OQLLNIDSSA-N
XLogP3.97
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(3-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 2844802
(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
2-(3-Nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 2840479
3-(3-Fluorophenyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 4231304
3-(2-Fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4256051
3-(2-Fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5043536
N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)acrylamide
CID 807827
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2438337
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457491
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570691
3-Benzyl-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 2840422

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1324461) is (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2F)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OAIIYVQBCASVED-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-14-7-2-1-5-12(14)9-15-16(21)19(17(22)25-15)10-11-4-3-6-13(8-11)20(23)24/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 358.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).