3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20N2OS3 — CID 5027302

About 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5027302) has the molecular formula C22H20N2OS3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5027302
• Molecular Formula: C22H20N2OS3
• Molecular Weight: 424.62 g/mol
• Exact Mass: 424.07
• IUPAC Name: 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=CC=C2Sc3ccc4ccccc4c3N2CC)SC1=S
• InChI: InChI=1S/C22H20N2OS3/c1-3-23-19(12-8-7-11-18-21(25)24(4-2)22(26)28-18)27-17-14-13-15-9-5-6-10-16(15)20(17)23/h5-14H,3-4H2,1-2H3
• InChIKey: WEKZUIALWWWJCH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.62
LogP ≤ 5	5.93
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 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5027302) is 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=CC=C2Sc3ccc4ccccc4c3N2CC)SC1=S.

What is the InChIKey of 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WEKZUIALWWWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS3/c1-3-23-19(12-8-7-11-18-21(25)24(4-2)22(26)28-18)27-17-14-13-15-9-5-6-10-16(15)20(17)23/h5-14H,3-4H2,1-2H3.

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

3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5027302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).