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

C27H17Cl2NO3S — CID 126215836

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

(5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126215836) has the molecular formula C27H17Cl2NO3S and a molecular weight of 506.41 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126215836
• Molecular Formula: C27H17Cl2NO3S
• Molecular Weight: 506.41 g/mol
• Exact Mass: 505.03
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C27H17Cl2NO3S/c28-19-8-5-9-20(14-19)30-26(31)25(34-27(30)32)15-22-21-10-3-1-6-17(21)12-13-24(22)33-16-18-7-2-4-11-23(18)29/h1-15H,16H2/b25-15+
• InChIKey: CXLPHPPFRAHJJQ-MFKUBSTISA-N
• XLogP: 7.97
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	7.97
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-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126215836) is (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is CXLPHPPFRAHJJQ-MFKUBSTISA-N. The full InChI is InChI=1S/C27H17Cl2NO3S/c28-19-8-5-9-20(14-19)30-26(31)25(34-27(30)32)15-22-21-10-3-1-6-17(21)12-13-24(22)33-16-18-7-2-4-11-23(18)29/h1-15H,16H2/b25-15+.

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

(5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.41 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126215836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).