(5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C27H28N2O2S — CID 126215104

About (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126215104) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126215104
• Molecular Formula: C27H28N2O2S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.19
• IUPAC Name: (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CC(C)/N=C1\S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1C(C)C
• InChI: InChI=1S/C27H28N2O2S/c1-18(2)28-27-29(19(3)4)26(30)25(32-27)16-23-11-7-8-12-24(23)31-17-20-13-14-21-9-5-6-10-22(21)15-20/h5-16,18-19H,17H2,1-4H3/b25-16+,28-27-
• InChIKey: DAOUNKVWNCQWIK-PIINERKHSA-N
• XLogP: 6.51
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126215104) is (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)N1C(C)C.

What is the InChIKey of (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is DAOUNKVWNCQWIK-PIINERKHSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18(2)28-27-29(19(3)4)26(30)25(32-27)16-23-11-7-8-12-24(23)31-17-20-13-14-21-9-5-6-10-22(21)15-20/h5-16,18-19H,17H2,1-4H3/b25-16+,28-27-.

What are the key properties of (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 444.60 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126215104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).