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

C11H8BrNO2S2 — CID 2189905

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O
InChIInChI=1S/C11H8BrNO2S2/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6+
InChIKeyVYNSYCUVHFJBKL-SOFGYWHQSA-N
MW330.23 g/mol
LogP3.73
Rot. Bonds3

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

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 2189905) has the molecular formula C11H8BrNO2S2 and a molecular weight of 330.23 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID2189905
Molecular FormulaC11H8BrNO2S2
Molecular Weight330.23 g/mol
Exact Mass328.92
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O
InChIInChI=1S/C11H8BrNO2S2/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6+
InChIKeyVYNSYCUVHFJBKL-SOFGYWHQSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 2189905) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is VYNSYCUVHFJBKL-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H8BrNO2S2/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 330.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2189905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).