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

C13H11NO3S2 — CID 1356947

IUPAC2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-8-2-4-9(5-3-8)6-10-12(17)14(7-11(15)16)13(18)19-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
InChIKeyYSXOSCYMSSJZRP-POHAHGRESA-N
MW293.37 g/mol
LogP2.28
Rot. Bonds3

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

2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1356947) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1356947
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-8-2-4-9(5-3-8)6-10-12(17)14(7-11(15)16)13(18)19-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
InChIKeyYSXOSCYMSSJZRP-POHAHGRESA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.28
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'}

Analyze 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

Epalrestat
CID 1549120
(5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 3235
(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1416315
Rhodanine, 5-benzylidene-3-ethyl-
CID 2244563
2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1584822
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648225
3-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1585636
4-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1622297
2-((Z)-5-((E)-2-methyl-3-phenylallylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 1712807
2-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 1201110
[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201131
[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1368832

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1356947) is 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YSXOSCYMSSJZRP-POHAHGRESA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-8-2-4-9(5-3-8)6-10-12(17)14(7-11(15)16)13(18)19-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-.
What are the key properties of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 293.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1356947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).