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

C17H11BrN2O4S — CID 6346719

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrN2O4S/c18-13-5-1-11(2-6-13)9-15-16(21)19(17(22)25-15)10-12-3-7-14(8-4-12)20(23)24/h1-9H,10H2/b15-9+
InChIKeyFTLYMXAXUDFURW-OQLLNIDSSA-N
MW419.26 g/mol
LogP4.59
Rot. Bonds4

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

(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6346719) has the molecular formula C17H11BrN2O4S and a molecular weight of 419.26 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID6346719
Molecular FormulaC17H11BrN2O4S
Molecular Weight419.26 g/mol
Exact Mass417.96
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11BrN2O4S/c18-13-5-1-11(2-6-13)9-15-16(21)19(17(22)25-15)10-12-3-7-14(8-4-12)20(23)24/h1-9H,10H2/b15-9+
InChIKeyFTLYMXAXUDFURW-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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Related Compounds

3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 3951875
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4995756
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668526
(5E)-3-[(3-bromophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126180532
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4064359
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1283924
2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6346719) is (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Br)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FTLYMXAXUDFURW-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11BrN2O4S/c18-13-5-1-11(2-6-13)9-15-16(21)19(17(22)25-15)10-12-3-7-14(8-4-12)20(23)24/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-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-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6346719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).