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

C17H12BrFN2O2S — CID 44721561

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1cccc(F)c1
InChIInChI=1S/C17H12BrFN2O2S/c18-12-4-1-3-11(7-12)8-15-16(22)21(17(23)24-15)10-20-14-6-2-5-13(19)9-14/h1-9,20H,10H2/b15-8+
InChIKeyMVBMAFBQMGEBPB-OVCLIPMQSA-N
MW407.26 g/mol
LogP4.69
Rot. Bonds4

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 44721561) has the molecular formula C17H12BrFN2O2S and a molecular weight of 407.26 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID44721561
Molecular FormulaC17H12BrFN2O2S
Molecular Weight407.26 g/mol
Exact Mass405.98
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1cccc(F)c1
InChIInChI=1S/C17H12BrFN2O2S/c18-12-4-1-3-11(7-12)8-15-16(22)21(17(23)24-15)10-20-14-6-2-5-13(19)9-14/h1-9,20H,10H2/b15-8+
InChIKeyMVBMAFBQMGEBPB-OVCLIPMQSA-N
XLogP4.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5373294
5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 592348
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5284909
(5E)-3-[(3-bromoanilino)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132805383
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 99902037
methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 171981264
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
(5Z)-3-[(3-bromoanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6049041
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 44721561) is (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1cccc(F)c1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MVBMAFBQMGEBPB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12BrFN2O2S/c18-12-4-1-3-11(7-12)8-15-16(22)21(17(23)24-15)10-20-14-6-2-5-13(19)9-14/h1-9,20H,10H2/b15-8+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44721561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).