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

C27H17BrCl2FN3O3S — CID 126143277

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

2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126143277) has the molecular formula C27H17BrCl2FN3O3S and a molecular weight of 633.33 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126143277
• Molecular Formula: C27H17BrCl2FN3O3S
• Molecular Weight: 633.33 g/mol
• Exact Mass: 630.95
• IUPAC Name: 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H17BrCl2FN3O3S/c28-17-2-8-23-21(10-17)16(13-33(23)12-15-1-3-18(29)11-22(15)30)9-24-26(36)34(27(37)38-24)14-25(35)32-20-6-4-19(31)5-7-20/h1-11,13H,12,14H2,(H,32,35)/b24-9-
• InChIKey: STRZJEWQLZTZMR-OPVMPGTRSA-N
• XLogP: 7.57
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.33
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
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 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126143277) is 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccc(Br)cc23)C1=O)Nc1ccc(F)cc1.

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

The InChIKey is STRZJEWQLZTZMR-OPVMPGTRSA-N. The full InChI is InChI=1S/C27H17BrCl2FN3O3S/c28-17-2-8-23-21(10-17)16(13-33(23)12-15-1-3-18(29)11-22(15)30)9-24-26(36)34(27(37)38-24)14-25(35)32-20-6-4-19(31)5-7-20/h1-11,13H,12,14H2,(H,32,35)/b24-9-.

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

2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 633.33 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126143277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).