3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C27H30N3OS3+ — CID 123669222

About 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 123669222) has the molecular formula C27H30N3OS3+ and a molecular weight of 508.76 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 123669222
• Molecular Formula: C27H30N3OS3+
• Molecular Weight: 508.76 g/mol
• Exact Mass: 508.15
• IUPAC Name: 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCC[n+]1c(C=c2sc(=CC=C3SCCN3CC)c(=O)n2CC)sc2c3ccccc3ccc21
• InChI: InChI=1S/C27H30N3OS3/c1-4-15-30-21-12-11-19-9-7-8-10-20(19)26(21)34-25(30)18-24-29(6-3)27(31)22(33-24)13-14-23-28(5-2)16-17-32-23/h7-14,18H,4-6,15-17H2,1-3H3/q+1
• InChIKey: FJTUQMGLPNWBHC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 123669222) is 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCC[n+]1c(C=c2sc(=CC=C3SCCN3CC)c(=O)n2CC)sc2c3ccccc3ccc21.

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

The InChIKey is FJTUQMGLPNWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3OS3/c1-4-15-30-21-12-11-19-9-7-8-10-20(19)26(21)34-25(30)18-24-29(6-3)27(31)22(33-24)13-14-23-28(5-2)16-17-32-23/h7-14,18H,4-6,15-17H2,1-3H3/q+1.

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

3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.76 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-[(3-propylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123669222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).