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

C25H17ClFN3OS — CID 137071677

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

(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137071677) has the molecular formula C25H17ClFN3OS and a molecular weight of 461.95 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137071677
• Molecular Formula: C25H17ClFN3OS
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.08
• IUPAC Name: (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C25H17ClFN3OS/c26-18-7-5-16(6-8-18)14-30-15-17(21-3-1-2-4-22(21)30)13-23-24(31)29-25(32-23)28-20-11-9-19(27)10-12-20/h1-13,15H,14H2,(H,28,29,31)/b23-13-
• InChIKey: FPYQDGNGNVKYSJ-QRVIBDJDSA-N
• XLogP: 6.37
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	6.37
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 (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137071677) is (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12.

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

The InChIKey is FPYQDGNGNVKYSJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H17ClFN3OS/c26-18-7-5-16(6-8-18)14-30-15-17(21-3-1-2-4-22(21)30)13-23-24(31)29-25(32-23)28-20-11-9-19(27)10-12-20/h1-13,15H,14H2,(H,28,29,31)/b23-13-.

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

(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 461.95 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137071677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).