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

C21H19BrN2O6S — CID 126240830

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

(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126240830) has the molecular formula C21H19BrN2O6S and a molecular weight of 507.36 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126240830
• Molecular Formula: C21H19BrN2O6S
• Molecular Weight: 507.36 g/mol
• Exact Mass: 506.01
• IUPAC Name: (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O
• InChI: InChI=1S/C21H19BrN2O6S/c1-3-8-23-20(25)19(31-21(23)26)10-14-9-17(29-2)18(11-16(14)22)30-12-13-4-6-15(7-5-13)24(27)28/h4-7,9-11H,3,8,12H2,1-2H3/b19-10+
• InChIKey: OHRUVWKSMSFMEJ-VXLYETTFSA-N
• XLogP: 5.39
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.36
LogP ≤ 5	5.39
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)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126240830) is (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C1=O.

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

The InChIKey is OHRUVWKSMSFMEJ-VXLYETTFSA-N. The full InChI is InChI=1S/C21H19BrN2O6S/c1-3-8-23-20(25)19(31-21(23)26)10-14-9-17(29-2)18(11-16(14)22)30-12-13-4-6-15(7-5-13)24(27)28/h4-7,9-11H,3,8,12H2,1-2H3/b19-10+.

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

(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 507.36 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126240830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).