(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C24H20ClNO3S — CID 126235358

About (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126235358) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126235358
• Molecular Formula: C24H20ClNO3S
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.09
• IUPAC Name: (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O
• InChI: InChI=1S/C24H20ClNO3S/c1-2-13-26-23(27)22(30-24(26)28)14-19-18-9-5-3-7-16(18)11-12-21(19)29-15-17-8-4-6-10-20(17)25/h3-12,14H,2,13,15H2,1H3/b22-14+
• InChIKey: KPTXMMXKNFRXDF-HYARGMPZSA-N
• XLogP: 6.52
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	6.52
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-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126235358) is (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O.

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

The InChIKey is KPTXMMXKNFRXDF-HYARGMPZSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-2-13-26-23(27)22(30-24(26)28)14-19-18-9-5-3-7-16(18)11-12-21(19)29-15-17-8-4-6-10-20(17)25/h3-12,14H,2,13,15H2,1H3/b22-14+.

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

(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 437.95 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126235358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).