(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H20F3N3O6S — CID 126279551

About (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126279551) has the molecular formula C28H20F3N3O6S and a molecular weight of 583.54 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126279551
• Molecular Formula: C28H20F3N3O6S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.10
• IUPAC Name: (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H20F3N3O6S/c29-28(30,31)20-8-9-23(22(14-20)34(38)39)40-21-7-3-4-17(12-21)13-24-26(36)33(27(37)41-24)16-25(35)32-11-10-18-5-1-2-6-19(18)15-32/h1-9,12-14H,10-11,15-16H2/b24-13+
• InChIKey: QKZSHWFOEUWLMQ-ZMOGYAJESA-N
• XLogP: 6.03
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126279551) is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1.

What is the InChIKey of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QKZSHWFOEUWLMQ-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H20F3N3O6S/c29-28(30,31)20-8-9-23(22(14-20)34(38)39)40-21-7-3-4-17(12-21)13-24-26(36)33(27(37)41-24)16-25(35)32-11-10-18-5-1-2-6-19(18)15-32/h1-9,12-14H,10-11,15-16H2/b24-13+.

What are the key properties of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 583.54 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126279551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).