2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C32H32N2O5S — CID 20728539

About 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 20728539) has the molecular formula C32H32N2O5S and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 20728539
• Molecular Formula: C32H32N2O5S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(CN3CCC(Cc4ccccc4)CC3)c2)C1=O
• InChI: InChI=1S/C32H32N2O5S/c35-30(36)21-34-31(37)29(40-32(34)38)19-26-11-12-28(39-22-25-9-5-2-6-10-25)27(18-26)20-33-15-13-24(14-16-33)17-23-7-3-1-4-8-23/h1-12,18-19,24H,13-17,20-22H2,(H,35,36)/b29-19-
• InChIKey: BWDTXWRVAQJAJE-CEUNXORHSA-N
• XLogP: 5.84
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 20728539) is 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(CN3CCC(Cc4ccccc4)CC3)c2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is BWDTXWRVAQJAJE-CEUNXORHSA-N. The full InChI is InChI=1S/C32H32N2O5S/c35-30(36)21-34-31(37)29(40-32(34)38)19-26-11-12-28(39-22-25-9-5-2-6-10-25)27(18-26)20-33-15-13-24(14-16-33)17-23-7-3-1-4-8-23/h1-12,18-19,24H,13-17,20-22H2,(H,35,36)/b29-19-.

What are the key properties of 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 556.68 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 20728539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).