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

C25H21Cl2NO3S — CID 126021601

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

(5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126021601) has the molecular formula C25H21Cl2NO3S and a molecular weight of 486.42 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126021601
• Molecular Formula: C25H21Cl2NO3S
• Molecular Weight: 486.42 g/mol
• Exact Mass: 485.06
• IUPAC Name: (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O
• InChI: InChI=1S/C25H21Cl2NO3S/c1-3-15(2)28-24(29)23(32-25(28)30)13-20-19-7-5-4-6-16(19)9-11-22(20)31-14-17-8-10-18(26)12-21(17)27/h4-13,15H,3,14H2,1-2H3/b23-13+/t15-/m1/s1
• InChIKey: RHZOATYGWKEOFH-LJGKHRNASA-N
• XLogP: 7.56
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	7.56
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-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126021601) is (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc23)C1=O.

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

The InChIKey is RHZOATYGWKEOFH-LJGKHRNASA-N. The full InChI is InChI=1S/C25H21Cl2NO3S/c1-3-15(2)28-24(29)23(32-25(28)30)13-20-19-7-5-4-6-16(19)9-11-22(20)31-14-17-8-10-18(26)12-21(17)27/h4-13,15H,3,14H2,1-2H3/b23-13+/t15-/m1/s1.

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

(5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 486.42 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2R)-butan-2-yl]-5-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126021601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).