5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N2OS3 — CID 76662170

About 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76662170) has the molecular formula C21H24N2OS3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 76662170
• Molecular Formula: C21H24N2OS3
• Molecular Weight: 416.64 g/mol
• Exact Mass: 416.11
• IUPAC Name: 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=CC=C2Sc3ccccc3N2CCCCCC)SC1=S
• InChI: InChI=1S/C21H24N2OS3/c1-3-5-6-9-15-22-16-10-7-8-11-17(16)26-19(22)13-12-18-20(24)23(14-4-2)21(25)27-18/h4,7-8,10-13H,2-3,5-6,9,14-15H2,1H3
• InChIKey: ZFWGYYGSFZZLEI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.64
LogP ≤ 5	5.95
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76662170) is 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=CC=C2Sc3ccccc3N2CCCCCC)SC1=S.

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

The InChIKey is ZFWGYYGSFZZLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS3/c1-3-5-6-9-15-22-16-10-7-8-11-17(16)26-19(22)13-12-18-20(24)23(14-4-2)21(25)27-18/h4,7-8,10-13H,2-3,5-6,9,14-15H2,1H3.

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

5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-hexyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).