3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

C45H40N3O4S4+ — CID 72641557

About 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 72641557) has the molecular formula C45H40N3O4S4+ and a molecular weight of 815.10 g/mol. Its IUPAC name is 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 72641557
• Molecular Formula: C45H40N3O4S4+
• Molecular Weight: 815.10 g/mol
• Exact Mass: 814.19
• IUPAC Name: 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=CC(c2ccccc2)=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CCCS(=O)(=O)O)n(CC)c2=O)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C45H39N3O4S4/c1-3-46-37-26-25-32-19-14-15-24-35(32)43(37)54-38(46)29-36(31-17-8-5-9-18-31)44-45(49)47(4-2)39(55-44)30-40-48(27-16-28-56(50,51)52)41(33-20-10-6-11-21-33)42(53-40)34-22-12-7-13-23-34/h5-15,17-26,29-30H,3-4,16,27-28H2,1-2H3/p+1
• InChIKey: BTFNMSJCAKZBHJ-UHFFFAOYSA-O
• XLogP: 8.55
• TPSA: 83.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.10
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 72641557) is 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1C(=CC(c2ccccc2)=c2sc(=Cc3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CCCS(=O)(=O)O)n(CC)c2=O)Sc2c1ccc1ccccc21.

What is the InChIKey of 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is BTFNMSJCAKZBHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H39N3O4S4/c1-3-46-37-26-25-32-19-14-15-24-35(32)43(37)54-38(46)29-36(31-17-8-5-9-18-31)44-45(49)47(4-2)39(55-44)30-40-48(27-16-28-56(50,51)52)41(33-20-10-6-11-21-33)42(53-40)34-22-12-7-13-23-34/h5-15,17-26,29-30H,3-4,16,27-28H2,1-2H3/p+1.

What are the key properties of 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 815.10 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-phenylethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72641557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).