2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H11NO4S2 — CID 14093339

IUPAC2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC1=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C(C)O1
InChIInChI=1S/C12H11NO4S2/c1-6-3-8(4-7(2)17-6)10-11(16)13(5-9(14)15)12(18)19-10/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyLNJZAZUFJYIVEV-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.02
Rot. Bonds2

About 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 14093339) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID14093339
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC1=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C(C)O1
InChIInChI=1S/C12H11NO4S2/c1-6-3-8(4-7(2)17-6)10-11(16)13(5-9(14)15)12(18)19-10/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyLNJZAZUFJYIVEV-UHFFFAOYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.02
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'}

Analyze 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 11970892
2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18600883
2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2063680
2-[(5E)-5-cyclopent-2-en-1-ylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58454864
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 4055233
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 78298711
2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 78298712
2-[5-[1-[2-(3-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3864558

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 14093339) is 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC1=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C(C)O1.
What is the InChIKey of 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LNJZAZUFJYIVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-6-3-8(4-7(2)17-6)10-11(16)13(5-9(14)15)12(18)19-10/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 297.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 14093339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).