5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole

C21H21Cl2N2O2S2+ — CID 59121519

About 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole

5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole (PubChem CID 59121519) has the molecular formula C21H21Cl2N2O2S2+ and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
• PubChem CID: 59121519
• Molecular Formula: C21H21Cl2N2O2S2+
• Molecular Weight: 468.45 g/mol
• Exact Mass: 467.04
• IUPAC Name: 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
• SMILES: COCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCOC)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H21Cl2N2O2S2/c1-26-9-7-24-16-11-14(22)3-5-18(16)28-20(24)13-21-25(8-10-27-2)17-12-15(23)4-6-19(17)29-21/h3-6,11-13H,7-10H2,1-2H3/q+1
• InChIKey: HHFROJSOXIZSCT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 25.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole?

The IUPAC name of 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole (CID 59121519) is 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole.

What is the SMILES notation for 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole?

The canonical SMILES for 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole is COCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCOC)Sc2ccc(Cl)cc21.

What is the InChIKey of 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole?

The InChIKey is HHFROJSOXIZSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N2O2S2/c1-26-9-7-24-16-11-14(22)3-5-18(16)28-20(24)13-21-25(8-10-27-2)17-12-15(23)4-6-19(17)29-21/h3-6,11-13H,7-10H2,1-2H3/q+1.

What are the key properties of 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole?

5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole has a molecular weight of 468.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole is sourced from PubChem (CID 59121519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).