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

C18H11F3N2O4S — CID 124667154

IUPAC(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11F3N2O4S/c19-18(20,21)13-6-3-4-11(8-13)9-15-16(24)22(17(25)28-15)10-12-5-1-2-7-14(12)23(26)27/h1-9H,10H2/b15-9+
InChIKeyJQOVJHOCAFTLDR-OQLLNIDSSA-N
MW408.36 g/mol
LogP4.85
Rot. Bonds4

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

(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667154) has the molecular formula C18H11F3N2O4S and a molecular weight of 408.36 g/mol. Its IUPAC name is (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124667154
Molecular FormulaC18H11F3N2O4S
Molecular Weight408.36 g/mol
Exact Mass408.04
IUPAC Name(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11F3N2O4S/c19-18(20,21)13-6-3-4-11(8-13)9-15-16(24)22(17(25)28-15)10-12-5-1-2-7-14(12)23(26)27/h1-9H,10H2/b15-9+
InChIKeyJQOVJHOCAFTLDR-OQLLNIDSSA-N
XLogP4.85
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.85
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-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667224
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126348861
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667238
(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664396
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667200
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376461
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1285868

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667154) is (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JQOVJHOCAFTLDR-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H11F3N2O4S/c19-18(20,21)13-6-3-4-11(8-13)9-15-16(24)22(17(25)28-15)10-12-5-1-2-7-14(12)23(26)27/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.36 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).