(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione

C27H26BrNO4S — CID 126019146

About (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126019146) has the molecular formula C27H26BrNO4S and a molecular weight of 540.48 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126019146
• Molecular Formula: C27H26BrNO4S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.08
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H26BrNO4S/c1-4-17(3)29-26(30)24(34-27(29)31)15-18-13-22(28)25(23(14-18)32-5-2)33-16-20-11-8-10-19-9-6-7-12-21(19)20/h6-15,17H,4-5,16H2,1-3H3/b24-15+/t17-/m1/s1
• InChIKey: KHBVFFRLPWCMDJ-HIQXPHMNSA-N
• XLogP: 7.41
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	7.41
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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126019146) is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is KHBVFFRLPWCMDJ-HIQXPHMNSA-N. The full InChI is InChI=1S/C27H26BrNO4S/c1-4-17(3)29-26(30)24(34-27(29)31)15-18-13-22(28)25(23(14-18)32-5-2)33-16-20-11-8-10-19-9-6-7-12-21(19)20/h6-15,17H,4-5,16H2,1-3H3/b24-15+/t17-/m1/s1.

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

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 540.48 g/mol, XLogP of 7.41, 8 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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126019146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).