3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C14H13NO4S — CID 2385361

IUPAC3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc(/C=C2/SC(=O)N(CCC(=O)O)C2=O)c1
InChIInChI=1S/C14H13NO4S/c1-9-3-2-4-10(7-9)8-11-13(18)15(14(19)20-11)6-5-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b11-8+
InChIKeyIQEJDUFYDQLASE-DHZHZOJOSA-N
MW291.33 g/mol
LogP2.51
Rot. Bonds4

About 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 2385361) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID2385361
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc(/C=C2/SC(=O)N(CCC(=O)O)C2=O)c1
InChIInChI=1S/C14H13NO4S/c1-9-3-2-4-10(7-9)8-11-13(18)15(14(19)20-11)6-5-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b11-8+
InChIKeyIQEJDUFYDQLASE-DHZHZOJOSA-N
XLogP2.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3107769
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27409993
3-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4209177
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425043
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 2385361) is 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is Cc1cccc(/C=C2/SC(=O)N(CCC(=O)O)C2=O)c1.
What is the InChIKey of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is IQEJDUFYDQLASE-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-9-3-2-4-10(7-9)8-11-13(18)15(14(19)20-11)6-5-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)/b11-8+.
What are the key properties of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 2385361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).