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

C32H28N4O4S — CID 71297206

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

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid (PubChem CID 71297206) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
• PubChem CID: 71297206
• Molecular Formula: C32H28N4O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.18
• IUPAC Name: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
• SMILES: O=C(O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1OCCCOc1ccccc1
• InChI: InChI=1S/C32H28N4O4S/c37-31(38)30-28(40-19-7-18-39-23-9-2-1-3-10-23)17-16-25(33-30)22-15-14-21-8-6-12-26(24(21)20-22)35-36-32-34-27-11-4-5-13-29(27)41-32/h1-5,9-11,13-17,20H,6-8,12,18-19H2,(H,34,36)(H,37,38)/b35-26+
• InChIKey: ZYBLAFDNHIUDSR-MDAYZVFASA-N
• XLogP: 7.06
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid (CID 71297206) is 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1OCCCOc1ccccc1.

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

The InChIKey is ZYBLAFDNHIUDSR-MDAYZVFASA-N. The full InChI is InChI=1S/C32H28N4O4S/c37-31(38)30-28(40-19-7-18-39-23-9-2-1-3-10-23)17-16-25(33-30)22-15-14-21-8-6-12-26(24(21)20-22)35-36-32-34-27-11-4-5-13-29(27)41-32/h1-5,9-11,13-17,20H,6-8,12,18-19H2,(H,34,36)(H,37,38)/b35-26+.

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

6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid has a molecular weight of 564.67 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 71297206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).