2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C28H21FIN3O3S — CID 126358636

About 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126358636) has the molecular formula C28H21FIN3O3S and a molecular weight of 625.46 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126358636
• Molecular Formula: C28H21FIN3O3S
• Molecular Weight: 625.46 g/mol
• Exact Mass: 625.03
• IUPAC Name: 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c2ccccc2n1Cc1ccccc1F
• InChI: InChI=1S/C28H21FIN3O3S/c1-17-22(21-7-3-5-9-24(21)32(17)15-18-6-2-4-8-23(18)29)14-25-27(35)33(28(36)37-25)16-26(34)31-20-12-10-19(30)11-13-20/h2-14H,15-16H2,1H3,(H,31,34)/b25-14-
• InChIKey: ZVUUYUYCBRAVDD-QFEZKATASA-N
• XLogP: 6.42
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126358636) is 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is Cc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)c2ccccc2n1Cc1ccccc1F.

What is the InChIKey of 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The InChIKey is ZVUUYUYCBRAVDD-QFEZKATASA-N. The full InChI is InChI=1S/C28H21FIN3O3S/c1-17-22(21-7-3-5-9-24(21)32(17)15-18-6-2-4-8-23(18)29)14-25-27(35)33(28(36)37-25)16-26(34)31-20-12-10-19(30)11-13-20/h2-14H,15-16H2,1H3,(H,31,34)/b25-14-.

What are the key properties of 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 625.46 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126358636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).