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

C27H17ClF3N3O3S — CID 126282270

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

2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 126282270) has the molecular formula C27H17ClF3N3O3S and a molecular weight of 555.97 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 126282270
• Molecular Formula: C27H17ClF3N3O3S
• Molecular Weight: 555.97 g/mol
• Exact Mass: 555.06
• IUPAC Name: 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C27H17ClF3N3O3S/c28-17-7-5-15(6-8-17)12-33-13-16(18-3-1-2-4-21(18)33)11-22-26(36)34(27(37)38-22)14-23(35)32-20-10-9-19(29)24(30)25(20)31/h1-11,13H,12,14H2,(H,32,35)/b22-11-
• InChIKey: YPUCJMVSHXBMMI-JJFYIABZSA-N
• XLogP: 6.44
• 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	555.97
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 126282270) is 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)Nc1ccc(F)c(F)c1F.

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

The InChIKey is YPUCJMVSHXBMMI-JJFYIABZSA-N. The full InChI is InChI=1S/C27H17ClF3N3O3S/c28-17-7-5-15(6-8-17)12-33-13-16(18-3-1-2-4-21(18)33)11-22-26(36)34(27(37)38-22)14-23(35)32-20-10-9-19(29)24(30)25(20)31/h1-11,13H,12,14H2,(H,32,35)/b22-11-.

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

2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 555.97 g/mol, XLogP of 6.44, 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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 126282270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).