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

C28H27N4O2S4+ — CID 135514511

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

(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one (PubChem CID 135514511) has the molecular formula C28H27N4O2S4+ and a molecular weight of 579.82 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135514511
• Molecular Formula: C28H27N4O2S4+
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.10
• IUPAC Name: (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2CC)s/c1=C\c1sc2ccccc2[n+]1CC
• InChI: InChI=1S/C28H27N4O2S4/c1-5-30-18-13-9-11-15-20(18)35-21(30)16-22-31(6-2)25(33)24(37-22)28-32(7-3)26(34)23(38-28)27-29(4)17-12-8-10-14-19(17)36-27/h8-16H,5-7H2,1-4H3/q+1/b27-23+,28-24+
• InChIKey: VNDUUXIHWIZXSA-LMCGJEQXSA-N
• XLogP: 4.12
• TPSA: 51.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	4.12
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 (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one (CID 135514511) is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=c2\s/c(=C3/Sc4ccccc4N3C)c(=O)n2CC)s/c1=C\c1sc2ccccc2[n+]1CC.

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

The InChIKey is VNDUUXIHWIZXSA-LMCGJEQXSA-N. The full InChI is InChI=1S/C28H27N4O2S4/c1-5-30-18-13-9-11-15-20(18)35-21(30)16-22-31(6-2)25(33)24(37-22)28-32(7-3)26(34)23(38-28)27-29(4)17-12-8-10-14-19(17)36-27/h8-16H,5-7H2,1-4H3/q+1/b27-23+,28-24+.

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

(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 579.82 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).