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

C25H25N5O4S — CID 59611959

IUPAC6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc12
InChIInChI=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+
InChIKeyCGPRWEZZWAVBRH-BYYHNAKLSA-N
MW491.57 g/mol
LogP7.24
Rot. Bonds11

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 Name6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
PubChem CID59611959
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
SMILESCCN(CCCCCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c2ccccc12
InChIInChI=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+
InChIKeyCGPRWEZZWAVBRH-BYYHNAKLSA-N
XLogP7.24
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).