2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C21H24N2O3S2 — CID 68636978

About 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 68636978) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 68636978
• Molecular Formula: C21H24N2O3S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.12
• IUPAC Name: 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)=CCCC(C)=CCOc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
• InChI: InChI=1S/C21H24N2O3S2/c1-13(2)5-4-6-14(3)9-10-26-15-7-8-16-18(11-15)28-20(22-16)19-23-17(12-27-19)21(24)25/h5,7-9,11,17H,4,6,10,12H2,1-3H3,(H,24,25)
• InChIKey: ILWVXXVQXQPWEV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 68636978) is 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(C)=CCCC(C)=CCOc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.

What is the InChIKey of 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is ILWVXXVQXQPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-13(2)5-4-6-14(3)9-10-26-15-7-8-16-18(11-15)28-20(22-16)19-23-17(12-27-19)21(24)25/h5,7-9,11,17H,4,6,10,12H2,1-3H3,(H,24,25).

What are the key properties of 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 416.57 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68636978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).