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

C29H23NO6S — CID 53377033

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

methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53377033) has the molecular formula C29H23NO6S and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• PubChem CID: 53377033
• Molecular Formula: C29H23NO6S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.12
• IUPAC Name: methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-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)c4cccc(OC)c4)cc3)C2=O)cc1
• InChI: InChI=1S/C29H23NO6S/c1-35-24-5-3-4-23(17-24)25(31)15-12-19-6-8-20(9-7-19)16-26-27(32)30(29(34)37-26)18-21-10-13-22(14-11-21)28(33)36-2/h3-17H,18H2,1-2H3/b15-12+,26-16-
• InChIKey: HWVHKELHVLLNKM-DLTKUIBBSA-N
• XLogP: 5.61
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53377033) is methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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)c4cccc(OC)c4)cc3)C2=O)cc1.

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

The InChIKey is HWVHKELHVLLNKM-DLTKUIBBSA-N. The full InChI is InChI=1S/C29H23NO6S/c1-35-24-5-3-4-23(17-24)25(31)15-12-19-6-8-20(9-7-19)16-26-27(32)30(29(34)37-26)18-21-10-13-22(14-11-21)28(33)36-2/h3-17H,18H2,1-2H3/b15-12+,26-16-.

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

methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 513.57 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53377033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).