5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19N3OS4 — CID 3531149

About 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3531149) has the molecular formula C23H19N3OS4 and a molecular weight of 481.69 g/mol. Its IUPAC name is 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3531149
• Molecular Formula: C23H19N3OS4
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.04
• IUPAC Name: 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3cc(-c4nc5ccccc5s4)ccc3N2CC)SC1=S
• InChI: InChI=1S/C23H19N3OS4/c1-3-25-16-10-9-14(21-24-15-7-5-6-8-17(15)30-21)13-19(16)29-20(25)12-11-18-22(27)26(4-2)23(28)31-18/h5-13H,3-4H2,1-2H3
• InChIKey: NYQPDUXNDCAHSO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 36.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3531149) is 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3cc(-c4nc5ccccc5s4)ccc3N2CC)SC1=S.

What is the InChIKey of 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NYQPDUXNDCAHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS4/c1-3-25-16-10-9-14(21-24-15-7-5-6-8-17(15)30-21)13-19(16)29-20(25)12-11-18-22(27)26(4-2)23(28)31-18/h5-13H,3-4H2,1-2H3.

What are the key properties of 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.69 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3531149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).