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

C13H11NO5S — CID 35583625

IUPAC2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C13H11NO5S/c1-19-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6+
InChIKeyMYISOQXSDQHERI-UXBLZVDNSA-N
MW293.30 g/mol
LogP1.82
Rot. Bonds4

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

2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 35583625) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID35583625
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C13H11NO5S/c1-19-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6+
InChIKeyMYISOQXSDQHERI-UXBLZVDNSA-N
XLogP1.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 35583625) is 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MYISOQXSDQHERI-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-19-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6+.
What are the key properties of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 293.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 35583625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).