(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22N2O2S2 — CID 126212585

About (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126212585) has the molecular formula C27H22N2O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126212585
• Molecular Formula: C27H22N2O2S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.11
• IUPAC Name: (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)n1N1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)SC1=S
• InChI: InChI=1S/C27H22N2O2S2/c1-18-12-13-19(2)28(18)29-26(30)25(33-27(29)32)16-23-22-11-7-6-10-21(22)14-15-24(23)31-17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3/b25-16+
• InChIKey: IVMJBTDVAVUKAG-PCLIKHOPSA-N
• XLogP: 6.37
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126212585) is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc23)SC1=S.

What is the InChIKey of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IVMJBTDVAVUKAG-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H22N2O2S2/c1-18-12-13-19(2)28(18)29-26(30)25(33-27(29)32)16-23-22-11-7-6-10-21(22)14-15-24(23)31-17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3/b25-16+.

What are the key properties of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.62 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126212585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).