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

C27H18N2O4S2 — CID 50871957

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

(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871957) has the molecular formula C27H18N2O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871957
• Molecular Formula: C27H18N2O4S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.07
• IUPAC Name: (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2cccc3ccccc23)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H18N2O4S2/c30-26-25(35-27(34)28(26)21-12-14-22(15-13-21)29(31)32)16-19-7-2-4-11-24(19)33-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2/b25-16+
• InChIKey: LPUZJHNWAYKWPX-PCLIKHOPSA-N
• XLogP: 6.73
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871957) is (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2cccc3ccccc23)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LPUZJHNWAYKWPX-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H18N2O4S2/c30-26-25(35-27(34)28(26)21-12-14-22(15-13-21)29(31)32)16-19-7-2-4-11-24(19)33-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-16H,17H2/b25-16+.

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

(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.59 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).