4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

C26H28ClN3O6S2 — CID 98403933

About 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide

4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 98403933) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
• PubChem CID: 98403933
• Molecular Formula: C26H28ClN3O6S2
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.11
• IUPAC Name: 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
• SMILES: COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC[C@@H](C)C4)c3)C2=O)cc1
• InChI: InChI=1S/C26H28ClN3O6S2/c1-17-4-3-12-29(16-17)38(34,35)23-15-19(7-10-21(23)27)24(31)28-11-13-30-25(32)22(37-26(30)33)14-18-5-8-20(36-2)9-6-18/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H,28,31)/b22-14+/t17-/m1/s1
• InChIKey: NGPYZTQFYIZXTK-FEMWLQECSA-N
• XLogP: 4.24
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.24
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 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The IUPAC name of 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 98403933) is 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC[C@@H](C)C4)c3)C2=O)cc1.

What is the InChIKey of 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The InChIKey is NGPYZTQFYIZXTK-FEMWLQECSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-17-4-3-12-29(16-17)38(34,35)23-15-19(7-10-21(23)27)24(31)28-11-13-30-25(32)22(37-26(30)33)14-18-5-8-20(36-2)9-6-18/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H,28,31)/b22-14+/t17-/m1/s1.

What are the key properties of 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide?

4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 578.11 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 98403933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).