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

C28H29N2S2+ — CID 11973170

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

3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (PubChem CID 11973170) has the molecular formula C28H29N2S2+ and a molecular weight of 457.69 g/mol. Its IUPAC name is 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• PubChem CID: 11973170
• Molecular Formula: C28H29N2S2+
• Molecular Weight: 457.69 g/mol
• Exact Mass: 457.18
• IUPAC Name: 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CC)CCC2)Sc2ccccc21
• InChI: InChI=1S/C28H29N2S2/c1-3-29-23-12-5-7-14-25(23)31-27(29)18-16-21-10-9-11-22(20-21)17-19-28-30(4-2)24-13-6-8-15-26(24)32-28/h5-8,12-20H,3-4,9-11H2,1-2H3/q+1
• InChIKey: YWMKLQIUJCCSOD-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.69
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (CID 11973170) is 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

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

The canonical SMILES for 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is CCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CC)CCC2)Sc2ccccc21.

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

The InChIKey is YWMKLQIUJCCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2S2/c1-3-29-23-12-5-7-14-25(23)31-27(29)18-16-21-10-9-11-22(20-21)17-19-28-30(4-2)24-13-6-8-15-26(24)32-28/h5-8,12-20H,3-4,9-11H2,1-2H3/q+1.

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

3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole has a molecular weight of 457.69 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is sourced from PubChem (CID 11973170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).