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

C29H23NO5S — CID 53377152

IUPAC4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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)c(C)c1
InChIInChI=1S/C29H23NO5S/c1-18-3-13-24(19(2)15-18)25(31)14-10-20-4-6-21(7-5-20)16-26-27(32)30(29(35)36-26)17-22-8-11-23(12-9-22)28(33)34/h3-16H,17H2,1-2H3,(H,33,34)/b14-10+,26-16-
InChIKeyRJTRHCOBPNAHMK-KSFSMOJCSA-N
MW497.57 g/mol
LogP6.13
Rot. Bonds7

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

4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 53377152) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID53377152
Molecular FormulaC29H23NO5S
Molecular Weight497.57 g/mol
Exact Mass497.13
IUPAC Name4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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)c(C)c1
InChIInChI=1S/C29H23NO5S/c1-18-3-13-24(19(2)15-18)25(31)14-10-20-4-6-21(7-5-20)16-26-27(32)30(29(35)36-26)17-22-8-11-23(12-9-22)28(33)34/h3-16H,17H2,1-2H3,(H,33,34)/b14-10+,26-16-
InChIKeyRJTRHCOBPNAHMK-KSFSMOJCSA-N
XLogP6.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.13
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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 53377152) is 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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)c(C)c1.
What is the InChIKey of 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is RJTRHCOBPNAHMK-KSFSMOJCSA-N. The full InChI is InChI=1S/C29H23NO5S/c1-18-3-13-24(19(2)15-18)25(31)14-10-20-4-6-21(7-5-20)16-26-27(32)30(29(35)36-26)17-22-8-11-23(12-9-22)28(33)34/h3-16H,17H2,1-2H3,(H,33,34)/b14-10+,26-16-.
What are the key properties of 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 497.57 g/mol, XLogP of 6.13, 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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 53377152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).