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

C25H22BrNO4S — CID 126250903

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126250903) has the molecular formula C25H22BrNO4S and a molecular weight of 512.43 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126250903
• Molecular Formula: C25H22BrNO4S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.05
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O
• InChI: InChI=1S/C25H22BrNO4S/c1-3-10-27-24(28)22(32-25(27)29)14-17-12-20(26)23(21(13-17)30-2)31-15-16-8-9-18-6-4-5-7-19(18)11-16/h4-9,11-14H,3,10,15H2,1-2H3/b22-14+
• InChIKey: HXESDOPFNAUFHP-HYARGMPZSA-N
• XLogP: 6.64
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126250903) is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O.

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

The InChIKey is HXESDOPFNAUFHP-HYARGMPZSA-N. The full InChI is InChI=1S/C25H22BrNO4S/c1-3-10-27-24(28)22(32-25(27)29)14-17-12-20(26)23(21(13-17)30-2)31-15-16-8-9-18-6-4-5-7-19(18)11-16/h4-9,11-14H,3,10,15H2,1-2H3/b22-14+.

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 512.43 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126250903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).