3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C29H49N3O4S2 — CID 87808562

About 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 87808562) has the molecular formula C29H49N3O4S2 and a molecular weight of 567.86 g/mol. Its IUPAC name is 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 87808562
• Molecular Formula: C29H49N3O4S2
• Molecular Weight: 567.86 g/mol
• Exact Mass: 567.32
• IUPAC Name: 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCCCCCCCCCCOc1ccc2c(c1)sc(=NN=C(C)C)n2CCCS(=O)(=O)O
• InChI: InChI=1S/C29H49N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-26-19-20-27-28(24-26)37-29(31-30-25(2)3)32(27)21-18-23-38(33,34)35/h19-20,24H,4-18,21-23H2,1-3H3,(H,33,34,35)
• InChIKey: WTHCIULFHLVKCJ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.86
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 87808562) is 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCCCCCCCCCCCCCCCOc1ccc2c(c1)sc(=NN=C(C)C)n2CCCS(=O)(=O)O.

What is the InChIKey of 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is WTHCIULFHLVKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-26-19-20-27-28(24-26)37-29(31-30-25(2)3)32(27)21-18-23-38(33,34)35/h19-20,24H,4-18,21-23H2,1-3H3,(H,33,34,35).

What are the key properties of 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 567.86 g/mol, XLogP of 8.14, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87808562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).