(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20N2OS2 — CID 124659288

About (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124659288) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124659288
• Molecular Formula: C19H20N2OS2
• Molecular Weight: 356.52 g/mol
• Exact Mass: 356.10
• IUPAC Name: (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1C(C)C
• InChI: InChI=1S/C19H20N2OS2/c1-12(2)20-13(3)10-15(14(20)4)11-17-18(22)21(19(23)24-17)16-8-6-5-7-9-16/h5-12H,1-4H3/b17-11+
• InChIKey: ZADAEVPTQVHXOG-GZTJUZNOSA-N
• XLogP: 5.09
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.52
LogP ≤ 5	5.09
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)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124659288) is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1C(C)C.

What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZADAEVPTQVHXOG-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-12(2)20-13(3)10-15(14(20)4)11-17-18(22)21(19(23)24-17)16-8-6-5-7-9-16/h5-12H,1-4H3/b17-11+.

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

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.52 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124659288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).