(5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H16Cl3NO3S — CID 126208193

About (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126208193) has the molecular formula C27H16Cl3NO3S and a molecular weight of 540.86 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126208193
• Molecular Formula: C27H16Cl3NO3S
• Molecular Weight: 540.86 g/mol
• Exact Mass: 538.99
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C27H16Cl3NO3S/c28-19-8-4-9-20(14-19)31-26(32)24(35-27(31)33)13-16-11-22(29)25(23(30)12-16)34-15-18-7-3-6-17-5-1-2-10-21(17)18/h1-14H,15H2/b24-13+
• InChIKey: PIQJPJXCODGQDY-ZMOGYAJESA-N
• XLogP: 8.62
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.86
LogP ≤ 5	8.62
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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126208193) is (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is PIQJPJXCODGQDY-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H16Cl3NO3S/c28-19-8-4-9-20(14-19)31-26(32)24(35-27(31)33)13-16-11-22(29)25(23(30)12-16)34-15-18-7-3-6-17-5-1-2-10-21(17)18/h1-14H,15H2/b24-13+.

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

(5E)-3-(3-chlorophenyl)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 540.86 g/mol, XLogP of 8.62, 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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126208193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).