(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H20N2OS2 — CID 126344377

About (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344377) has the molecular formula C26H20N2OS2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344377
• Molecular Formula: C26H20N2OS2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.10
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C26H20N2OS2/c1-17-15-20(18(2)27(17)21-11-4-3-5-12-21)16-24-25(29)28(26(30)31-24)23-14-8-10-19-9-6-7-13-22(19)23/h3-16H,1-2H3/b24-16-
• InChIKey: GKRNIEIZKQNTOI-JLPGSUDCSA-N
• XLogP: 6.65
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.65
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': 'pyrrole_A(118)', '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 (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344377) is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)c(C)n1-c1ccccc1.

What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GKRNIEIZKQNTOI-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H20N2OS2/c1-17-15-20(18(2)27(17)21-11-4-3-5-12-21)16-24-25(29)28(26(30)31-24)23-14-8-10-19-9-6-7-13-22(19)23/h3-16H,1-2H3/b24-16-.

What are the key properties of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.59 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).