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

C14H12NO4S- — CID 2385360

IUPAC3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
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)/p-1/b11-8+
InChIKeyIQEJDUFYDQLASE-DHZHZOJOSA-M
MW290.32 g/mol
LogP1.17
Rot. Bonds4

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

3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2385360) has the molecular formula C14H12NO4S- and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2385360
Molecular FormulaC14H12NO4S-
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
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)/p-1/b11-8+
InChIKeyIQEJDUFYDQLASE-DHZHZOJOSA-M
XLogP1.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]propanoic acid
CID 2385361
3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3710814
3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3107769
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27409993
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206390
3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2011222
4-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]butanoate
CID 7006718
N-(2-hydroxy-4-nitrophenyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27425085
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
3-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 2513623
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2385360) is 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate 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]propanoate?
The InChIKey is IQEJDUFYDQLASE-DHZHZOJOSA-M. 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)/p-1/b11-8+.
What are the key properties of 3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]propanoate is sourced from PubChem (CID 2385360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).