5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H12BrNO2S — CID 2901200

IUPAC5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO2S/c18-14-8-6-13(7-9-14)11-19-16(20)15(22-17(19)21)10-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXLNADCZGVXBIOZ-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.69
Rot. Bonds3

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

5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2901200) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2901200
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO2S/c18-14-8-6-13(7-9-14)11-19-16(20)15(22-17(19)21)10-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXLNADCZGVXBIOZ-UHFFFAOYSA-N
XLogP4.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.69
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

(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666759
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4085356
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-(4-oxochromen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10673462
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2901200) is 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccccc2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XLNADCZGVXBIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c18-14-8-6-13(7-9-14)11-19-16(20)15(22-17(19)21)10-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 374.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2901200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).