N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide

C23H24N2O5S2 — CID 16550495

About N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide

N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide (PubChem CID 16550495) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide
• PubChem CID: 16550495
• Molecular Formula: C23H24N2O5S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide
• SMILES: CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccccc3SC)C2=O)cc1OC
• InChI: InChI=1S/C23H24N2O5S2/c1-4-30-17-10-9-15(13-18(17)29-2)14-20-22(27)25(23(28)32-20)12-11-24-21(26)16-7-5-6-8-19(16)31-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,26)/b20-14-
• InChIKey: LLNBDBAMNZFQJM-ZHZULCJRSA-N
• XLogP: 4.28
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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 N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide?

The IUPAC name of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide (CID 16550495) is N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide?

The canonical SMILES for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide is CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccccc3SC)C2=O)cc1OC.

What is the InChIKey of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide?

The InChIKey is LLNBDBAMNZFQJM-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-4-30-17-10-9-15(13-18(17)29-2)14-20-22(27)25(23(28)32-20)12-11-24-21(26)16-7-5-6-8-19(16)31-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,26)/b20-14-.

What are the key properties of N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide?

N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide has a molecular weight of 472.59 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 16550495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).