3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C26H26N3OS3+ — CID 85174026

About 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 85174026) has the molecular formula C26H26N3OS3+ and a molecular weight of 492.72 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 85174026
• Molecular Formula: C26H26N3OS3+
• Molecular Weight: 492.72 g/mol
• Exact Mass: 492.12
• IUPAC Name: 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2scc(C)[n+]2CC)sc(=CC=C2Sc3ccc4ccccc4c3N2C)c1=O
• InChI: InChI=1S/C26H26N3OS3/c1-5-28-17(3)16-31-23(28)15-24-29(6-2)26(30)21(33-24)13-14-22-27(4)25-19-10-8-7-9-18(19)11-12-20(25)32-22/h7-16H,5-6H2,1-4H3/q+1
• InChIKey: INNGADYPULZUDU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.72
LogP ≤ 5	4.45
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-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 85174026) is 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2scc(C)[n+]2CC)sc(=CC=C2Sc3ccc4ccccc4c3N2C)c1=O.

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

The InChIKey is INNGADYPULZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3OS3/c1-5-28-17(3)16-31-23(28)15-24-29(6-2)26(30)21(33-24)13-14-22-27(4)25-19-10-8-7-9-18(19)11-12-20(25)32-22/h7-16H,5-6H2,1-4H3/q+1.

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

3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 492.72 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 85174026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).