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

C25H22BrNO3S — CID 126020914

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

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126020914) has the molecular formula C25H22BrNO3S and a molecular weight of 496.43 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-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-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126020914
• Molecular Formula: C25H22BrNO3S
• Molecular Weight: 496.43 g/mol
• Exact Mass: 495.05
• IUPAC Name: (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O
• InChI: InChI=1S/C25H22BrNO3S/c1-3-16(2)27-24(28)23(31-25(27)29)14-17-11-12-22(21(26)13-17)30-15-19-9-6-8-18-7-4-5-10-20(18)19/h4-14,16H,3,15H2,1-2H3/b23-14+/t16-/m1/s1
• InChIKey: XGTNWHNZQBRAQZ-BRABVMKYSA-N
• XLogP: 7.02
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-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-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126020914) is (5E)-5-[[3-bromo-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-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-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O.

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

The InChIKey is XGTNWHNZQBRAQZ-BRABVMKYSA-N. The full InChI is InChI=1S/C25H22BrNO3S/c1-3-16(2)27-24(28)23(31-25(27)29)14-17-11-12-22(21(26)13-17)30-15-19-9-6-8-18-7-4-5-10-20(18)19/h4-14,16H,3,15H2,1-2H3/b23-14+/t16-/m1/s1.

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

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 496.43 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126020914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).