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

C30H25NO5S — CID 53376697

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

methyl 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53376697) has the molecular formula C30H25NO5S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• PubChem CID: 53376697
• Molecular Formula: C30H25NO5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.15
• IUPAC Name: methyl 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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)cc4C)cc3)C2=O)cc1
• InChI: InChI=1S/C30H25NO5S/c1-19-4-14-25(20(2)16-19)26(32)15-11-21-5-7-22(8-6-21)17-27-28(33)31(30(35)37-27)18-23-9-12-24(13-10-23)29(34)36-3/h4-17H,18H2,1-3H3/b15-11+,27-17-
• InChIKey: DKIWKMKQWUSYDH-YYIYKQTDSA-N
• XLogP: 6.22
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	6.22
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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53376697) is methyl 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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)cc4C)cc3)C2=O)cc1.

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

The InChIKey is DKIWKMKQWUSYDH-YYIYKQTDSA-N. The full InChI is InChI=1S/C30H25NO5S/c1-19-4-14-25(20(2)16-19)26(32)15-11-21-5-7-22(8-6-21)17-27-28(33)31(30(35)37-27)18-23-9-12-24(13-10-23)29(34)36-3/h4-17H,18H2,1-3H3/b15-11+,27-17-.

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

methyl 4-[[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 511.60 g/mol, XLogP of 6.22, 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-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53376697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).