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

C17H11BrN2O4S — CID 44721580

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrN2O4S/c18-13-3-1-2-12(8-13)9-15-16(21)19(17(22)25-15)10-11-4-6-14(7-5-11)20(23)24/h1-9H,10H2/b15-9+
InChIKeyUPQVOMLOAVUJTF-OQLLNIDSSA-N
MW419.26 g/mol
LogP4.59
Rot. Bonds4

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 44721580) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID44721580
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrN2O4S/c18-13-3-1-2-12(8-13)9-15-16(21)19(17(22)25-15)10-11-4-6-14(7-5-11)20(23)24/h1-9H,10H2/b15-9+
InChIKeyUPQVOMLOAVUJTF-OQLLNIDSSA-N
XLogP4.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 44721580) is (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UPQVOMLOAVUJTF-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c18-13-3-1-2-12(8-13)9-15-16(21)19(17(22)25-15)10-11-4-6-14(7-5-11)20(23)24/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.26 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44721580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).