5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H20N2OS3 — CID 3096446

About 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3096446) has the molecular formula C26H20N2OS3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3096446
• Molecular Formula: C26H20N2OS3
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.07
• IUPAC Name: 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=CC=C2SC(=S)N(c3ccccc3)C2=O)Sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C26H20N2OS3/c1-2-27-21-17-19(18-9-5-3-6-10-18)13-14-22(21)31-24(27)16-15-23-25(29)28(26(30)32-23)20-11-7-4-8-12-20/h3-17H,2H2,1H3
• InChIKey: JMARCHFLPMIMQK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	7.08
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 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3096446) is 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=CC=C2SC(=S)N(c3ccccc3)C2=O)Sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JMARCHFLPMIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2OS3/c1-2-27-21-17-19(18-9-5-3-6-10-18)13-14-22(21)31-24(27)16-15-23-25(29)28(26(30)32-23)20-11-7-4-8-12-20/h3-17H,2H2,1H3.

What are the key properties of 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.66 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3096446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).