N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide

C29H25N5O2S2 — CID 91368386

About N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide

N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 91368386) has the molecular formula C29H25N5O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
• PubChem CID: 91368386
• Molecular Formula: C29H25N5O2S2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4c(c3)C(=NNc3nc5ccccc5s3)CCC4)n2)cc1
• InChI: InChI=1S/C29H25N5O2S2/c1-19-12-16-22(17-13-19)38(35,36)34-28-11-5-8-24(30-28)21-15-14-20-6-4-9-25(23(20)18-21)32-33-29-31-26-7-2-3-10-27(26)37-29/h2-3,5,7-8,10-18H,4,6,9H2,1H3,(H,30,34)(H,31,33)
• InChIKey: BSKCLPJHQCIIOX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 96.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	6.62
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'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide (CID 91368386) is N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4c(c3)C(=NNc3nc5ccccc5s3)CCC4)n2)cc1.

What is the InChIKey of N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide?

The InChIKey is BSKCLPJHQCIIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S2/c1-19-12-16-22(17-13-19)38(35,36)34-28-11-5-8-24(30-28)21-15-14-20-6-4-9-25(23(20)18-21)32-33-29-31-26-7-2-3-10-27(26)37-29/h2-3,5,7-8,10-18H,4,6,9H2,1H3,(H,30,34)(H,31,33).

What are the key properties of N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide?

N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 539.69 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91368386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).