6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid

C25H25N5O4S — CID 59611959

About 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid

6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid (PubChem CID 59611959) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
• PubChem CID: 59611959
• Molecular Formula: C25H25N5O4S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
• SMILES: CCN(CCCCCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc12
• InChI: InChI=1S/C25H25N5O4S/c1-2-29(15-7-3-4-10-24(31)32)22-14-13-20(18-8-5-6-9-19(18)22)27-28-25-26-21-12-11-17(30(33)34)16-23(21)35-25/h5-6,8-9,11-14,16H,2-4,7,10,15H2,1H3,(H,31,32)/b28-27+
• InChIKey: CGPRWEZZWAVBRH-BYYHNAKLSA-N
• XLogP: 7.24
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid?

The IUPAC name of 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid (CID 59611959) is 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid?

The canonical SMILES for 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid is CCN(CCCCCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc12.

What is the InChIKey of 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid?

The InChIKey is CGPRWEZZWAVBRH-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-2-29(15-7-3-4-10-24(31)32)22-14-13-20(18-8-5-6-9-19(18)22)27-28-25-26-21-12-11-17(30(33)34)16-23(21)35-25/h5-6,8-9,11-14,16H,2-4,7,10,15H2,1H3,(H,31,32)/b28-27+.

What are the key properties of 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid?

6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid has a molecular weight of 491.57 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid is sourced from PubChem (CID 59611959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).