(5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H17Cl2NO2S2 — CID 126336209

About (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336209) has the molecular formula C27H17Cl2NO2S2 and a molecular weight of 522.48 g/mol. Its IUPAC name is (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336209
• Molecular Formula: C27H17Cl2NO2S2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.01
• IUPAC Name: (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2ccc3ccccc3c2)SC(=S)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H17Cl2NO2S2/c28-22-12-11-21(15-23(22)29)30-26(31)25(34-27(30)33)14-20-7-3-4-8-24(20)32-16-17-9-10-18-5-1-2-6-19(18)13-17/h1-15H,16H2/b25-14+
• InChIKey: JIMSHGZHBJMOJT-AFUMVMLFSA-N
• XLogP: 8.13
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336209) is (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2ccc3ccccc3c2)SC(=S)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JIMSHGZHBJMOJT-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H17Cl2NO2S2/c28-22-12-11-21(15-23(22)29)30-26(31)25(34-27(30)33)14-20-7-3-4-8-24(20)32-16-17-9-10-18-5-1-2-6-19(18)13-17/h1-15H,16H2/b25-14+.

What are the key properties of (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 522.48 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).