(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C20H17BrN2O5S — CID 126022931

About (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126022931) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126022931
• Molecular Formula: C20H17BrN2O5S
• Molecular Weight: 477.34 g/mol
• Exact Mass: 476.00
• IUPAC Name: (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C20H17BrN2O5S/c1-12(2)22-19(24)18(29-20(22)25)10-14-9-15(21)6-7-17(14)28-11-13-4-3-5-16(8-13)23(26)27/h3-10,12H,11H2,1-2H3/b18-10+
• InChIKey: RLJZKWHCXMAKEM-VCHYOVAHSA-N
• XLogP: 5.38
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126022931) is (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is RLJZKWHCXMAKEM-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-12(2)22-19(24)18(29-20(22)25)10-14-9-15(21)6-7-17(14)28-11-13-4-3-5-16(8-13)23(26)27/h3-10,12H,11H2,1-2H3/b18-10+.

What are the key properties of (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 477.34 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126022931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).