(5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H25NO3S — CID 126026961

About (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126026961) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126026961
• Molecular Formula: C26H25NO3S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.16
• IUPAC Name: (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc23)C1=O
• InChI: InChI=1S/C26H25NO3S/c1-4-18(3)27-25(28)24(31-26(27)29)15-22-21-11-6-5-10-20(21)12-13-23(22)30-16-19-9-7-8-17(2)14-19/h5-15,18H,4,16H2,1-3H3/b24-15+/t18-/m0/s1
• InChIKey: OSHRBHMZJYHZIK-WORIPGKHSA-N
• XLogP: 6.56
• 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	431.56
LogP ≤ 5	6.56
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)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126026961) is (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc23)C1=O.

What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OSHRBHMZJYHZIK-WORIPGKHSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-4-18(3)27-25(28)24(31-26(27)29)15-22-21-11-6-5-10-20(21)12-13-23(22)30-16-19-9-7-8-17(2)14-19/h5-15,18H,4,16H2,1-3H3/b24-15+/t18-/m0/s1.

What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2S)-butan-2-yl]-5-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126026961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).