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

C27H21ClFN3OS — CID 126234384

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126234384) has the molecular formula C27H21ClFN3OS and a molecular weight of 490.00 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126234384
• Molecular Formula: C27H21ClFN3OS
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.11
• IUPAC Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C27H21ClFN3OS/c1-2-32-26(33)25(34-27(32)30-22-13-11-21(29)12-14-22)15-19-17-31(24-6-4-3-5-23(19)24)16-18-7-9-20(28)10-8-18/h3-15,17H,2,16H2,1H3/b25-15+,30-27-
• InChIKey: VPDOXQGJBFUMKH-MNMIYWSCSA-N
• XLogP: 7.11
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	7.11
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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126234384) is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is VPDOXQGJBFUMKH-MNMIYWSCSA-N. The full InChI is InChI=1S/C27H21ClFN3OS/c1-2-32-26(33)25(34-27(32)30-22-13-11-21(29)12-14-22)15-19-17-31(24-6-4-3-5-23(19)24)16-18-7-9-20(28)10-8-18/h3-15,17H,2,16H2,1H3/b25-15+,30-27-.

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 490.00 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126234384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).