2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C10H6BrNO4S2 — CID 3285269

IUPAC2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C10H6BrNO4S2/c11-7-2-1-5(17-7)3-6-9(15)12(4-8(13)14)10(16)18-6/h1-3H,4H2,(H,13,14)
InChIKeySZUPCUBAYRXYDC-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.63
Rot. Bonds3

About 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3285269) has the molecular formula C10H6BrNO4S2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID3285269
Molecular FormulaC10H6BrNO4S2
Molecular Weight348.20 g/mol
Exact Mass346.89
IUPAC Name2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C10H6BrNO4S2/c11-7-2-1-5(17-7)3-6-9(15)12(4-8(13)14)10(16)18-6/h1-3H,4H2,(H,13,14)
InChIKeySZUPCUBAYRXYDC-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 3285269) is 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=Cc2ccc(Br)s2)C1=O.
What is the InChIKey of 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is SZUPCUBAYRXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO4S2/c11-7-2-1-5(17-7)3-6-9(15)12(4-8(13)14)10(16)18-6/h1-3H,4H2,(H,13,14).
What are the key properties of 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 348.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3285269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).