propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C27H22N2O5S — CID 126115139

About propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126115139) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126115139
• Molecular Formula: C27H22N2O5S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.12
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O
• InChI: InChI=1S/C27H22N2O5S/c1-17(2)34-25(30)15-29-26(31)24(35-27(29)32)13-22-21-10-6-5-7-18(21)11-12-23(22)33-16-20-9-4-3-8-19(20)14-28/h3-13,17H,15-16H2,1-2H3/b24-13+
• InChIKey: WFKRPFHHFHZFIV-ZMOGYAJESA-N
• XLogP: 5.28
• TPSA: 96.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126115139) is propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WFKRPFHHFHZFIV-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-17(2)34-25(30)15-29-26(31)24(35-27(29)32)13-22-21-10-6-5-7-18(21)11-12-23(22)33-16-20-9-4-3-8-19(20)14-28/h3-13,17H,15-16H2,1-2H3/b24-13+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 486.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126115139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).