2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C12H11NO4S2 — CID 6264784

IUPAC2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc(/C=C2/SC(=S)N(C(C)C(=O)O)C2=O)o1
InChIInChI=1S/C12H11NO4S2/c1-6-3-4-8(17-6)5-9-10(14)13(12(18)19-9)7(2)11(15)16/h3-5,7H,1-2H3,(H,15,16)/b9-5+
InChIKeyJDZVWSRSJLGWJK-WEVVVXLNSA-N
MW297.36 g/mol
LogP2.26
Rot. Bonds3

About 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6264784) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6264784
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc(/C=C2/SC(=S)N(C(C)C(=O)O)C2=O)o1
InChIInChI=1S/C12H11NO4S2/c1-6-3-4-8(17-6)5-9-10(14)13(12(18)19-9)7(2)11(15)16/h3-5,7H,1-2H3,(H,15,16)/b9-5+
InChIKeyJDZVWSRSJLGWJK-WEVVVXLNSA-N
XLogP2.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7344428
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793383
5-[(5-methylfuran-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3448845
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 56725023

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6264784) is 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(/C=C2/SC(=S)N(C(C)C(=O)O)C2=O)o1.
What is the InChIKey of 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is JDZVWSRSJLGWJK-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-6-3-4-8(17-6)5-9-10(14)13(12(18)19-9)7(2)11(15)16/h3-5,7H,1-2H3,(H,15,16)/b9-5+.
What are the key properties of 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6264784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).