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

C27H25N3O2S4 — CID 129441064

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

3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 129441064) has the molecular formula C27H25N3O2S4 and a molecular weight of 551.78 g/mol. Its IUPAC name is 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 129441064
• Molecular Formula: C27H25N3O2S4
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.08
• IUPAC Name: 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=c2sc(=C/C=C3\Sc4ccc(-c5ccccc5)cc4N3CC)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C27H25N3O2S4/c1-4-28-19-16-18(17-10-8-7-9-11-17)12-13-20(19)34-22(28)15-14-21-24(31)29(5-2)26(35-21)23-25(32)30(6-3)27(33)36-23/h7-16H,4-6H2,1-3H3/b21-14?,22-15-,26-23?
• InChIKey: XKNPFTBNNIIILG-FAVWBMTFSA-N
• XLogP: 4.84
• TPSA: 45.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 129441064) is 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCN1C(=O)C(=c2sc(=C/C=C3\Sc4ccc(-c5ccccc5)cc4N3CC)c(=O)n2CC)SC1=S.

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

The InChIKey is XKNPFTBNNIIILG-FAVWBMTFSA-N. The full InChI is InChI=1S/C27H25N3O2S4/c1-4-28-19-16-18(17-10-8-7-9-11-17)12-13-20(19)34-22(28)15-14-21-24(31)29(5-2)26(35-21)23-25(32)30(6-3)27(33)36-23/h7-16H,4-6H2,1-3H3/b21-14?,22-15-,26-23?.

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

3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 551.78 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 129441064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).