2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

C6H5NO3S2 — CID 4055233

IUPAC2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESC=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C6H5NO3S2/c1-3-5(10)7(2-4(8)9)6(11)12-3/h1-2H2,(H,8,9)
InChIKeyOWHCTMNLMFBZHN-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.44
Rot. Bonds2

About 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 4055233) has the molecular formula C6H5NO3S2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID4055233
Molecular FormulaC6H5NO3S2
Molecular Weight203.24 g/mol
Exact Mass202.97
IUPAC Name2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESC=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C6H5NO3S2/c1-3-5(10)7(2-4(8)9)6(11)12-3/h1-2H2,(H,8,9)
InChIKeyOWHCTMNLMFBZHN-UHFFFAOYSA-N
XLogP0.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

sodium 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 58798324
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
CID 142577094
2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
1-bromo-2-nitro-4-[(E)-prop-1-enyl]benzene;2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 18527897
2-[5-(2,6-dimethylpyran-4-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14093339
2-[(5E)-5-cyclopent-2-en-1-ylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58454864
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
CID 57060698
2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 11970892
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
2-[(5E)-5-(1-methyl-2-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2063680
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid (CID 4055233) is 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is C=C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is OWHCTMNLMFBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S2/c1-3-5(10)7(2-4(8)9)6(11)12-3/h1-2H2,(H,8,9).
What are the key properties of 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 203.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 4055233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).