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

C25H20BrNO4S — CID 126107447

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

(5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126107447) has the molecular formula C25H20BrNO4S and a molecular weight of 510.41 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126107447
• Molecular Formula: C25H20BrNO4S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.03
• IUPAC Name: (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O
• InChI: InChI=1S/C25H20BrNO4S/c1-3-11-27-24(28)23(32-25(27)29)13-18-12-21(30-2)22(14-20(18)26)31-15-17-9-6-8-16-7-4-5-10-19(16)17/h3-10,12-14H,1,11,15H2,2H3/b23-13+
• InChIKey: VHJNVZVZSWSDQS-YDZHTSKRSA-N
• XLogP: 6.41
• 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	510.41
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126107447) is (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc4ccccc34)cc2Br)C1=O.

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

The InChIKey is VHJNVZVZSWSDQS-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H20BrNO4S/c1-3-11-27-24(28)23(32-25(27)29)13-18-12-21(30-2)22(14-20(18)26)31-15-17-9-6-8-16-7-4-5-10-19(16)17/h3-10,12-14H,1,11,15H2,2H3/b23-13+.

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

(5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 510.41 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126107447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).