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

C23H22FN3OS — CID 126234991

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

(5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126234991) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126234991
• Molecular Formula: C23H22FN3OS
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.15
• IUPAC Name: (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CC/N=C1\S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1CC
• InChI: InChI=1S/C23H22FN3OS/c1-3-25-23-27(4-2)22(28)21(29-23)14-16-8-9-20-18(12-16)10-11-26(20)15-17-6-5-7-19(24)13-17/h5-14H,3-4,15H2,1-2H3/b21-14+,25-23-
• InChIKey: FJVBTZHOFJJAPN-LISDSOCTSA-N
• XLogP: 5.14
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	5.14
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)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 126234991) is (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is CC/N=C1\S/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)N1CC.

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

The InChIKey is FJVBTZHOFJJAPN-LISDSOCTSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-3-25-23-27(4-2)22(28)21(29-23)14-16-8-9-20-18(12-16)10-11-26(20)15-17-6-5-7-19(24)13-17/h5-14H,3-4,15H2,1-2H3/b21-14+,25-23-.

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

(5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 407.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126234991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).