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

C19H17BrN2O2S — CID 2255129

IUPAC(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C)c(NCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C19H17BrN2O2S/c1-12-6-7-13(2)16(8-12)21-11-22-18(23)17(25-19(22)24)10-14-4-3-5-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyFLSGWAKDRPGHJD-LICLKQGHSA-N
MW417.33 g/mol
LogP5.17
Rot. Bonds4

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

(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2255129) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2255129
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C)c(NCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C19H17BrN2O2S/c1-12-6-7-13(2)16(8-12)21-11-22-18(23)17(25-19(22)24)10-14-4-3-5-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+
InChIKeyFLSGWAKDRPGHJD-LICLKQGHSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.17
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

5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
5-[(3,4-dimethoxyphenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 1498513
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 56691826
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377991
(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840
methyl 4-[[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 171981264
(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
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 4240398
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 2255129) is (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C)c(NCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FLSGWAKDRPGHJD-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-12-6-7-13(2)16(8-12)21-11-22-18(23)17(25-19(22)24)10-14-4-3-5-15(20)9-14/h3-10,21H,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.33 g/mol, XLogP of 5.17, 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-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2255129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).