3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium

C23H33N2S2+ — CID 123538635

About 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium

3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium (PubChem CID 123538635) has the molecular formula C23H33N2S2+ and a molecular weight of 401.67 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium
• PubChem CID: 123538635
• Molecular Formula: C23H33N2S2+
• Molecular Weight: 401.67 g/mol
• Exact Mass: 401.21
• IUPAC Name: 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium
• SMILES: CCN1C(=CC=CC=CC2=[N+](CC)C3CCC=CC3S2)SC2CCCCC21
• InChI: InChI=1S/C23H33N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-7,10,14,16-21H,3-4,8-9,11-13,15H2,1-2H3/q+1
• InChIKey: UYTLMZQNJMIGNJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 6.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium?

The IUPAC name of 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium (CID 123538635) is 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium is CCN1C(=CC=CC=CC2=[N+](CC)C3CCC=CC3S2)SC2CCCCC21.

What is the InChIKey of 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium?

The InChIKey is UYTLMZQNJMIGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-7,10,14,16-21H,3-4,8-9,11-13,15H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium?

3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium has a molecular weight of 401.67 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 123538635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).