(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H10ClFN2O4S — CID 1498694

IUPAC(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-13-5-2-6-14(19)12(13)9-20-16(22)15(26-17(20)23)8-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8+
InChIKeyMEVAFMMIEPQFPW-OVCLIPMQSA-N
MW392.80 g/mol
LogP4.62
Rot. Bonds4

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498694) has the molecular formula C17H10ClFN2O4S and a molecular weight of 392.80 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1498694
Molecular FormulaC17H10ClFN2O4S
Molecular Weight392.80 g/mol
Exact Mass392.00
IUPAC Name(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10ClFN2O4S/c18-13-5-2-6-14(19)12(13)9-20-16(22)15(26-17(20)23)8-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8+
InChIKeyMEVAFMMIEPQFPW-OVCLIPMQSA-N
XLogP4.62
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.62
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'}

Analyze (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione 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

(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-Thiazolidinepropanamide, 5-[(2-chlorophenyl)methylene]-N-(4-nitrophenyl)-4-oxo-2-thioxo-, (5Z)-
CID 5350674
2-(2-Chloro-6-fluoro-phenyl)-3-(3-nitrophenyl)thiazolidin-4-one
CID 503756
3-Benzyl-5-(3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1565770
(5Z)-3-benzyl-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1571560
3-(2-Chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 5233451
(5Z)-5-benzylidene-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5850708
3-(3-Chloro-4-fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 46496816
3-(3-Chloro-4-fluorophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 46496818
(5Z)-5-[(3-aminophenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73347286
(5Z)-5-[(3-aminophenyl)methylidene]-3-[(3-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73347287
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498694) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MEVAFMMIEPQFPW-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H10ClFN2O4S/c18-13-5-2-6-14(19)12(13)9-20-16(22)15(26-17(20)23)8-10-3-1-4-11(7-10)21(24)25/h1-8H,9H2/b15-8+.
What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.80 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).