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

C31H26BrNO4S — CID 126136521

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

(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126136521) has the molecular formula C31H26BrNO4S and a molecular weight of 588.52 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136521
• Molecular Formula: C31H26BrNO4S
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.08
• IUPAC Name: (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H26BrNO4S/c1-36-27-18-22(17-26(32)29(27)37-20-24-14-7-13-23-12-5-6-15-25(23)24)19-28-30(34)33(31(35)38-28)16-8-11-21-9-3-2-4-10-21/h2-7,9-10,12-15,17-19H,8,11,16,20H2,1H3/b28-19-
• InChIKey: IUIJXPXINAWEMY-USHMODERSA-N
• XLogP: 7.86
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	7.86
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 (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126136521) is (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is IUIJXPXINAWEMY-USHMODERSA-N. The full InChI is InChI=1S/C31H26BrNO4S/c1-36-27-18-22(17-26(32)29(27)37-20-24-14-7-13-23-12-5-6-15-25(23)24)19-28-30(34)33(31(35)38-28)16-8-11-21-9-3-2-4-10-21/h2-7,9-10,12-15,17-19H,8,11,16,20H2,1H3/b28-19-.

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

(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 588.52 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).