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

C25H24N2OS3 — CID 3905455

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

3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3905455) has the molecular formula C25H24N2OS3 and a molecular weight of 464.68 g/mol. Its IUPAC name is 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3905455
• Molecular Formula: C25H24N2OS3
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.11
• IUPAC Name: 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC(C)=C2Sc3cc(C=Cc4ccccc4)ccc3N2CC)SC1=S
• InChI: InChI=1S/C25H24N2OS3/c1-4-26-20-14-13-19(12-11-18-9-7-6-8-10-18)16-21(20)30-24(26)17(3)15-22-23(28)27(5-2)25(29)31-22/h6-16H,4-5H2,1-3H3
• InChIKey: ZEPFYQAIMCKRNB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 23.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	6.78
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3905455) is 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC(C)=C2Sc3cc(C=Cc4ccccc4)ccc3N2CC)SC1=S.

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

The InChIKey is ZEPFYQAIMCKRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS3/c1-4-26-20-14-13-19(12-11-18-9-7-6-8-10-18)16-21(20)30-24(26)17(3)15-22-23(28)27(5-2)25(29)31-22/h6-16H,4-5H2,1-3H3.

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

3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.68 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3905455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).