4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C28H21NO5S — CID 53377151

IUPAC4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1
InChIInChI=1S/C28H21NO5S/c1-18-2-11-22(12-3-18)24(30)15-10-19-4-6-20(7-5-19)16-25-26(31)29(28(34)35-25)17-21-8-13-23(14-9-21)27(32)33/h2-16H,17H2,1H3,(H,32,33)/b15-10+,25-16-
InChIKeyRHFFXBAXZTZLIY-FUPWBYONSA-N
MW483.55 g/mol
LogP5.83
Rot. Bonds7

About 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 53377151) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID53377151
Molecular FormulaC28H21NO5S
Molecular Weight483.55 g/mol
Exact Mass483.11
IUPAC Name4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1
InChIInChI=1S/C28H21NO5S/c1-18-2-11-22(12-3-18)24(30)15-10-19-4-6-20(7-5-19)16-25-26(31)29(28(34)35-25)17-21-8-13-23(14-9-21)27(32)33/h2-16H,17H2,1H3,(H,32,33)/b15-10+,25-16-
InChIKeyRHFFXBAXZTZLIY-FUPWBYONSA-N
XLogP5.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.83
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 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 53377151) is 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1.
What is the InChIKey of 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is RHFFXBAXZTZLIY-FUPWBYONSA-N. The full InChI is InChI=1S/C28H21NO5S/c1-18-2-11-22(12-3-18)24(30)15-10-19-4-6-20(7-5-19)16-25-26(31)29(28(34)35-25)17-21-8-13-23(14-9-21)27(32)33/h2-16H,17H2,1H3,(H,32,33)/b15-10+,25-16-.
What are the key properties of 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 483.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 53377151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).