(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C24H19Br2NO3S — CID 126030378

About (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126030378) has the molecular formula C24H19Br2NO3S and a molecular weight of 561.30 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126030378
• Molecular Formula: C24H19Br2NO3S
• Molecular Weight: 561.30 g/mol
• Exact Mass: 558.95
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(Br)c2)C1=O
• InChI: InChI=1S/C24H19Br2NO3S/c1-14(2)27-23(28)21(31-24(27)29)12-16-10-19(25)22(20(26)11-16)30-13-15-7-8-17-5-3-4-6-18(17)9-15/h3-12,14H,13H2,1-2H3/b21-12+
• InChIKey: QCCHNYKNERKBML-CIAFOILYSA-N
• XLogP: 7.39
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.30
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126030378) is (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(Br)c2)C1=O.

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

The InChIKey is QCCHNYKNERKBML-CIAFOILYSA-N. The full InChI is InChI=1S/C24H19Br2NO3S/c1-14(2)27-23(28)21(31-24(27)29)12-16-10-19(25)22(20(26)11-16)30-13-15-7-8-17-5-3-4-6-18(17)9-15/h3-12,14H,13H2,1-2H3/b21-12+.

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

(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 561.30 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).