(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C31H25N3O2S — CID 137079546

About (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137079546) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137079546
• Molecular Formula: C31H25N3O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.17
• IUPAC Name: (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1
• InChI: InChI=1S/C31H25N3O2S/c1-2-36-26-15-13-25(14-16-26)32-31-33-30(35)29(37-31)18-24-20-34(28-10-6-5-9-27(24)28)19-21-11-12-22-7-3-4-8-23(22)17-21/h3-18,20H,2,19H2,1H3,(H,32,33,35)/b29-18+
• InChIKey: WMCRZJGLRMTOOU-RDRPBHBLSA-N
• XLogP: 7.13
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 137079546) is (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccc5ccccc5c4)c4ccccc34)S2)cc1.

What is the InChIKey of (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is WMCRZJGLRMTOOU-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-2-36-26-15-13-25(14-16-26)32-31-33-30(35)29(37-31)18-24-20-34(28-10-6-5-9-27(24)28)19-21-11-12-22-7-3-4-8-23(22)17-21/h3-18,20H,2,19H2,1H3,(H,32,33,35)/b29-18+.

What are the key properties of (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 503.63 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).