1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine

C67H74BrN13O4S4 — CID 157313037

About 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine

1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine (PubChem CID 157313037) has the molecular formula C67H74BrN13O4S4 and a molecular weight of 1333.59 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine
• PubChem CID: 157313037
• Molecular Formula: C67H74BrN13O4S4
• Molecular Weight: 1333.59 g/mol
• Exact Mass: 1331.41
• IUPAC Name: 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine
• SMILES: Brc1ccccn1.C.CCOC(=O)CCCCCCCN(c1ccccn1)c1nc2ccccc2s1.Nc1nc2ccccc2s1.O=C(CCCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1
• InChI: InChI=1S/C22H27N3O2S.C20H24N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.CH4/c1-2-27-21(26)15-6-4-3-5-11-17-25(20-14-9-10-16-23-20)22-24-18-12-7-8-13-19(18)28-22;25-19(23-26)13-4-2-1-3-9-15-24(18-12-7-8-14-21-18)20-22-16-10-5-6-11-17(16)27-20;1-2-6-10-9(5-1)14-12(16-10)15-11-7-3-4-8-13-11;8-7-9-5-3-1-2-4-6(5)10-7;6-5-3-1-2-4-7-5;/h7-10,12-14,16H,2-6,11,15,17H2,1H3;5-8,10-12,14,26H,1-4,9,13,15H2,(H,23,25);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;1H4
• InChIKey: BDGKJWZUJMEDLN-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 223.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.59
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine?

The IUPAC name of 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine (CID 157313037) is 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine.

What is the SMILES notation for 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine?

The canonical SMILES for 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine is Brc1ccccn1.C.CCOC(=O)CCCCCCCN(c1ccccn1)c1nc2ccccc2s1.Nc1nc2ccccc2s1.O=C(CCCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1.

What is the InChIKey of 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine?

The InChIKey is BDGKJWZUJMEDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.C20H24N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.CH4/c1-2-27-21(26)15-6-4-3-5-11-17-25(20-14-9-10-16-23-20)22-24-18-12-7-8-13-19(18)28-22;25-19(23-26)13-4-2-1-3-9-15-24(18-12-7-8-14-21-18)20-22-16-10-5-6-11-17(16)27-20;1-2-6-10-9(5-1)14-12(16-10)15-11-7-3-4-8-13-11;8-7-9-5-3-1-2-4-6(5)10-7;6-5-3-1-2-4-7-5;/h7-10,12-14,16H,2-6,11,15,17H2,1H3;5-8,10-12,14,26H,1-4,9,13,15H2,(H,23,25);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;1H4.

What are the key properties of 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine?

1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 1333.59 g/mol, XLogP of 18.20, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 157313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).