(5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C27H25N4O2S4+ — CID 90836821

About (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 90836821) has the molecular formula C27H25N4O2S4+ and a molecular weight of 565.79 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 90836821
• Molecular Formula: C27H25N4O2S4+
• Molecular Weight: 565.79 g/mol
• Exact Mass: 565.09
• IUPAC Name: (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2sc3ccccc3[n+]2C)s/c(=c2/sc(=C3Sc4ccccc4N3C)c(=O)n2CC)c1=O
• InChI: InChI=1S/C27H25N4O2S4/c1-5-30-21(15-20-28(3)16-11-7-9-13-18(16)34-20)36-23(24(30)32)27-31(6-2)25(33)22(37-27)26-29(4)17-12-8-10-14-19(17)35-26/h7-15H,5-6H2,1-4H3/q+1/b26-22?,27-23+
• InChIKey: PLQCMGZEDJARSF-BUXIOZSZSA-N
• XLogP: 3.64
• TPSA: 51.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 90836821) is (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2sc3ccccc3[n+]2C)s/c(=c2/sc(=C3Sc4ccccc4N3C)c(=O)n2CC)c1=O.

What is the InChIKey of (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is PLQCMGZEDJARSF-BUXIOZSZSA-N. The full InChI is InChI=1S/C27H25N4O2S4/c1-5-30-21(15-20-28(3)16-11-7-9-13-18(16)34-20)36-23(24(30)32)27-31(6-2)25(33)22(37-27)26-29(4)17-12-8-10-14-19(17)35-26/h7-15H,5-6H2,1-4H3/q+1/b26-22?,27-23+.

What are the key properties of (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 565.79 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 90836821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).