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

C15H13NO8S — CID 23655241

IUPAC2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(=O)O
InChIInChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-
InChIKeyDLKPSHJFPIKYCB-WZUFQYTHSA-N
MW367.34 g/mol
LogP1.28
Rot. Bonds7

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

2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 23655241) has the molecular formula C15H13NO8S and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID23655241
Molecular FormulaC15H13NO8S
Molecular Weight367.34 g/mol
Exact Mass367.04
IUPAC Name2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(=O)O
InChIInChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-
InChIKeyDLKPSHJFPIKYCB-WZUFQYTHSA-N
XLogP1.28
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 23655241) is 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OCC(=O)O.
What is the InChIKey of 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DLKPSHJFPIKYCB-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-.
What are the key properties of 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 367.34 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-(carboxymethoxy)-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 23655241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).