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

C17H11N3O6S — CID 124667243

IUPAC(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O6S/c21-16-15(9-11-5-7-13(8-6-11)19(23)24)27-17(22)18(16)10-12-3-1-2-4-14(12)20(25)26/h1-9H,10H2/b15-9+
InChIKeyZCSKTRFKEVOSKI-OQLLNIDSSA-N
MW385.36 g/mol
LogP3.74
Rot. Bonds5

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

(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667243) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124667243
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O6S/c21-16-15(9-11-5-7-13(8-6-11)19(23)24)27-17(22)18(16)10-12-3-1-2-4-14(12)20(25)26/h1-9H,10H2/b15-9+
InChIKeyZCSKTRFKEVOSKI-OQLLNIDSSA-N
XLogP3.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667204
(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667154
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667238
(5E)-3-[(2-chlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663176
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
(5E)-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667273
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667200
2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179581
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 3951875

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667243) is (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZCSKTRFKEVOSKI-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11N3O6S/c21-16-15(9-11-5-7-13(8-6-11)19(23)24)27-17(22)18(16)10-12-3-1-2-4-14(12)20(25)26/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 385.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).