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

C27H19BrFN3O3S — CID 126183753

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

N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126183753) has the molecular formula C27H19BrFN3O3S and a molecular weight of 564.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126183753
• Molecular Formula: C27H19BrFN3O3S
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.03
• IUPAC Name: N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C27H19BrFN3O3S/c28-19-7-11-21(12-8-19)30-25(33)16-32-26(34)24(36-27(32)35)13-18-15-31(23-4-2-1-3-22(18)23)14-17-5-9-20(29)10-6-17/h1-13,15H,14,16H2,(H,30,33)/b24-13-
• InChIKey: BFUFOQMYYWYNKS-CFRMEGHHSA-N
• XLogP: 6.27
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	6.27
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 N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126183753) is N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)Nc1ccc(Br)cc1.

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

The InChIKey is BFUFOQMYYWYNKS-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H19BrFN3O3S/c28-19-7-11-21(12-8-19)30-25(33)16-32-26(34)24(36-27(32)35)13-18-15-31(23-4-2-1-3-22(18)23)14-17-5-9-20(29)10-6-17/h1-13,15H,14,16H2,(H,30,33)/b24-13-.

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

N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 564.44 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126183753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).