(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

C29H26FN3O2S — CID 126230716

About (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126230716) has the molecular formula C29H26FN3O2S and a molecular weight of 499.61 g/mol. Its IUPAC name is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126230716
• Molecular Formula: C29H26FN3O2S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.17
• IUPAC Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C29H26FN3O2S/c1-35-16-6-14-33-28(34)27(36-29(33)31-25-9-3-2-4-10-25)19-21-11-12-26-23(17-21)13-15-32(26)20-22-7-5-8-24(30)18-22/h2-5,7-13,15,17-19H,6,14,16,20H2,1H3/b27-19+,31-29-
• InChIKey: IAYYWYYFJRTGGY-BXZFMNKHSA-N
• XLogP: 6.47
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 126230716) is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is IAYYWYYFJRTGGY-BXZFMNKHSA-N. The full InChI is InChI=1S/C29H26FN3O2S/c1-35-16-6-14-33-28(34)27(36-29(33)31-25-9-3-2-4-10-25)19-21-11-12-26-23(17-21)13-15-32(26)20-22-7-5-8-24(30)18-22/h2-5,7-13,15,17-19H,6,14,16,20H2,1H3/b27-19+,31-29-.

What are the key properties of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 499.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126230716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).