2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

C27H19F3N4O8S — CID 126271772

About 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 126271772) has the molecular formula C27H19F3N4O8S and a molecular weight of 616.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 126271772
• Molecular Formula: C27H19F3N4O8S
• Molecular Weight: 616.53 g/mol
• Exact Mass: 616.09
• IUPAC Name: 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H19F3N4O8S/c1-41-20-9-14(5-8-19(20)42-13-23(36)31-15-3-2-4-16(11-15)34(39)40)10-21-26(37)33(27(38)43-21)12-22(35)32-18-7-6-17(28)24(29)25(18)30/h2-11H,12-13H2,1H3,(H,31,36)(H,32,35)/b21-10-
• InChIKey: UATJMMWTSSZVQL-FBHDLOMBSA-N
• XLogP: 4.71
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 126271772) is 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

The InChIKey is UATJMMWTSSZVQL-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H19F3N4O8S/c1-41-20-9-14(5-8-19(20)42-13-23(36)31-15-3-2-4-16(11-15)34(39)40)10-21-26(37)33(27(38)43-21)12-22(35)32-18-7-6-17(28)24(29)25(18)30/h2-11H,12-13H2,1H3,(H,31,36)(H,32,35)/b21-10-.

What are the key properties of 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?

2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 616.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 126271772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).