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

C17H11BrFNO2S — CID 124666759

IUPAC(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(F)c2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H11BrFNO2S/c18-13-6-4-11(5-7-13)10-20-16(21)15(23-17(20)22)9-12-2-1-3-14(19)8-12/h1-9H,10H2/b15-9+
InChIKeyVAJLQBFCBYDEMQ-OQLLNIDSSA-N
MW392.25 g/mol
LogP4.82
Rot. Bonds3

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

(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666759) has the molecular formula C17H11BrFNO2S and a molecular weight of 392.25 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124666759
Molecular FormulaC17H11BrFNO2S
Molecular Weight392.25 g/mol
Exact Mass390.97
IUPAC Name(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(F)c2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H11BrFNO2S/c18-13-6-4-11(5-7-13)10-20-16(21)15(23-17(20)22)9-12-2-1-3-14(19)8-12/h1-9H,10H2/b15-9+
InChIKeyVAJLQBFCBYDEMQ-OQLLNIDSSA-N
XLogP4.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5Z)-5-[(3-aminophenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73356429
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 28985175
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124666759) is (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(F)c2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VAJLQBFCBYDEMQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11BrFNO2S/c18-13-6-4-11(5-7-13)10-20-16(21)15(23-17(20)22)9-12-2-1-3-14(19)8-12/h1-9H,10H2/b15-9+.
What are the key properties of (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.25 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).