2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole

C24H24ClN2S2+ — CID 11973175

About 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole

2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 11973175) has the molecular formula C24H24ClN2S2+ and a molecular weight of 440.06 g/mol. Its IUPAC name is 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 11973175
• Molecular Formula: C24H24ClN2S2+
• Molecular Weight: 440.06 g/mol
• Exact Mass: 439.11
• IUPAC Name: 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole
• SMILES: CCN1C(=C2CCCC(c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21
• InChI: InChI=1S/C24H24ClN2S2/c1-3-26-18-12-5-7-14-20(18)28-23(26)16-10-9-11-17(22(16)25)24-27(4-2)19-13-6-8-15-21(19)29-24/h5-8,12-15H,3-4,9-11H2,1-2H3/q+1
• InChIKey: ORDOOBAXURYGBA-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.06
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole (CID 11973175) is 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole is CCN1C(=C2CCCC(c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.

What is the InChIKey of 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is ORDOOBAXURYGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN2S2/c1-3-26-18-12-5-7-14-20(18)28-23(26)16-10-9-11-17(22(16)25)24-27(4-2)19-13-6-8-15-21(19)29-24/h5-8,12-15H,3-4,9-11H2,1-2H3/q+1.

What are the key properties of 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole?

2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 440.06 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)cyclohex-2-en-1-ylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 11973175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).