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

C12H11BrN2O2S — CID 2414261

IUPAC(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O
InChIInChI=1S/C12H11BrN2O2S/c13-9-3-1-2-8(6-9)7-10-11(16)15(5-4-14)12(17)18-10/h1-3,6-7H,4-5,14H2/b10-7+
InChIKeyCBNLXOLEBGDFKH-JXMROGBWSA-N
MW327.20 g/mol
LogP2.44
Rot. Bonds3

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

(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2414261) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2414261
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O
InChIInChI=1S/C12H11BrN2O2S/c13-9-3-1-2-8(6-9)7-10-11(16)15(5-4-14)12(17)18-10/h1-3,6-7H,4-5,14H2/b10-7+
InChIKeyCBNLXOLEBGDFKH-JXMROGBWSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.44
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-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
3-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 43145553
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 157010850
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43328126
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126209589
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2414261) is (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione is NCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O.
What is the InChIKey of (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CBNLXOLEBGDFKH-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-9-3-1-2-8(6-9)7-10-11(16)15(5-4-14)12(17)18-10/h1-3,6-7H,4-5,14H2/b10-7+.
What are the key properties of (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 327.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2414261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).