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

C10H9BrN2O2S2 — CID 113298169

IUPAC(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C/c2sccc2Br)C1=O
InChIInChI=1S/C10H9BrN2O2S2/c11-6-1-4-16-7(6)5-8-9(14)13(3-2-12)10(15)17-8/h1,4-5H,2-3,12H2/b8-5+
InChIKeyJFNCCYYASGFACE-VMPITWQZSA-N
MW333.23 g/mol
LogP2.51
Rot. Bonds3

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

(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 113298169) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID113298169
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Name(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESNCCN1C(=O)S/C(=C/c2sccc2Br)C1=O
InChIInChI=1S/C10H9BrN2O2S2/c11-6-1-4-16-7(6)5-8-9(14)13(3-2-12)10(15)17-8/h1,4-5H,2-3,12H2/b8-5+
InChIKeyJFNCCYYASGFACE-VMPITWQZSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43328126
3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1309329
(5Z)-3-(2-aminoethyl)-5-[(2,5-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 109375747
(5Z)-3-(2-aminoethyl)-5-[(2,5-difluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43312714
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(5Z)-3-(2-aminoethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione chloride
CID 21178192
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(5E)-3-(2-aminoethyl)-5-[(2-methylpyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 113328892
3-(2-aminoethyl)-5-[(3-methylimidazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 77113033
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 113298169) is (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is NCCN1C(=O)S/C(=C/c2sccc2Br)C1=O.
What is the InChIKey of (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JFNCCYYASGFACE-VMPITWQZSA-N. The full InChI is InChI=1S/C10H9BrN2O2S2/c11-6-1-4-16-7(6)5-8-9(14)13(3-2-12)10(15)17-8/h1,4-5H,2-3,12H2/b8-5+.
What are the key properties of (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-aminoethyl)-5-[(3-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 113298169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).