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

C35H27FN4OS — CID 6271583

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

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6271583) has the molecular formula C35H27FN4OS and a molecular weight of 570.69 g/mol. Its IUPAC name is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6271583
• Molecular Formula: C35H27FN4OS
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.19
• IUPAC Name: (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C35H27FN4OS/c36-28-8-6-7-25(20-28)23-39-17-15-26-19-24(13-14-32(26)39)21-33-34(41)40(35(42-33)38-29-9-2-1-3-10-29)18-16-27-22-37-31-12-5-4-11-30(27)31/h1-15,17,19-22,37H,16,18,23H2/b33-21+,38-35-
• InChIKey: ONKVDQIHMNZASZ-FZZREKNSSA-N
• XLogP: 8.16
• TPSA: 53.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
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-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 6271583) is (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12.

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

The InChIKey is ONKVDQIHMNZASZ-FZZREKNSSA-N. The full InChI is InChI=1S/C35H27FN4OS/c36-28-8-6-7-25(20-28)23-39-17-15-26-19-24(13-14-32(26)39)21-33-34(41)40(35(42-33)38-29-9-2-1-3-10-29)18-16-27-22-37-31-12-5-4-11-30(27)31/h1-15,17,19-22,37H,16,18,23H2/b33-21+,38-35-.

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

(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 570.69 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6271583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).