(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C27H19FN2O3S — CID 126230569

About (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126230569) has the molecular formula C27H19FN2O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126230569
• Molecular Formula: C27H19FN2O3S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.11
• IUPAC Name: (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O)c1ccccc1
• InChI: InChI=1S/C27H19FN2O3S/c28-22-12-6-4-10-19(22)15-29-16-20(21-11-5-7-13-23(21)29)14-25-26(32)30(27(33)34-25)17-24(31)18-8-2-1-3-9-18/h1-14,16H,15,17H2/b25-14-
• InChIKey: JNFBPEWDNZULDF-QFEZKATASA-N
• XLogP: 5.75
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126230569) is (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O)c1ccccc1.

What is the InChIKey of (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The InChIKey is JNFBPEWDNZULDF-QFEZKATASA-N. The full InChI is InChI=1S/C27H19FN2O3S/c28-22-12-6-4-10-19(22)15-29-16-20(21-11-5-7-13-23(21)29)14-25-26(32)30(27(33)34-25)17-24(31)18-8-2-1-3-9-18/h1-14,16H,15,17H2/b25-14-.

What are the key properties of (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 470.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).