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

C29H23NO5S — CID 53376696

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

methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53376696) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• PubChem CID: 53376696
• Molecular Formula: C29H23NO5S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.13
• IUPAC Name: methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(C)cc4)cc3)C2=O)cc1
• InChI: InChI=1S/C29H23NO5S/c1-19-3-12-23(13-4-19)25(31)16-11-20-5-7-21(8-6-20)17-26-27(32)30(29(34)36-26)18-22-9-14-24(15-10-22)28(33)35-2/h3-17H,18H2,1-2H3/b16-11+,26-17-
• InChIKey: GLFSOXOPFLGRJA-QHEGJKBSSA-N
• XLogP: 5.91
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53376696) is methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(C)cc4)cc3)C2=O)cc1.

What is the InChIKey of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?

The InChIKey is GLFSOXOPFLGRJA-QHEGJKBSSA-N. The full InChI is InChI=1S/C29H23NO5S/c1-19-3-12-23(13-4-19)25(31)16-11-20-5-7-21(8-6-20)17-26-27(32)30(29(34)36-26)18-22-9-14-24(15-10-22)28(33)35-2/h3-17H,18H2,1-2H3/b16-11+,26-17-.

What are the key properties of methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?

methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 497.57 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53376696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).