6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid

C22H18N4O3S2 — CID 87464146

About 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid (PubChem CID 87464146) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
• PubChem CID: 87464146
• Molecular Formula: C22H18N4O3S2
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.08
• IUPAC Name: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
• SMILES: O=S(=O)(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
• InChI: InChI=1S/C22H18N4O3S2/c27-31(28,29)21-10-4-7-17(23-21)15-12-11-14-5-3-8-18(16(14)13-15)25-26-22-24-19-6-1-2-9-20(19)30-22/h1-2,4,6-7,9-13H,3,5,8H2,(H,24,26)(H,27,28,29)/b25-18+
• InChIKey: PUVXRATVLSLHSI-XIEYBQDHSA-N
• XLogP: 4.76
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid?

The IUPAC name of 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid (CID 87464146) is 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid.

What is the SMILES notation for 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid?

The canonical SMILES for 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid is O=S(=O)(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1.

What is the InChIKey of 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid?

The InChIKey is PUVXRATVLSLHSI-XIEYBQDHSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c27-31(28,29)21-10-4-7-17(23-21)15-12-11-14-5-3-8-18(16(14)13-15)25-26-22-24-19-6-1-2-9-20(19)30-22/h1-2,4,6-7,9-13H,3,5,8H2,(H,24,26)(H,27,28,29)/b25-18+.

What are the key properties of 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid?

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid has a molecular weight of 450.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid is sourced from PubChem (CID 87464146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).