2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide

C23H15BrN4O3S — CID 171975472

About 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide

2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 171975472) has the molecular formula C23H15BrN4O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
• PubChem CID: 171975472
• Molecular Formula: C23H15BrN4O3S
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.00
• IUPAC Name: 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
• SMILES: O=C(COc1ccccc1-c1nc2ccccc2s1)/N=N/c1c(O)[nH]c2ccc(Br)cc12
• InChI: InChI=1S/C23H15BrN4O3S/c24-13-9-10-16-15(11-13)21(22(30)25-16)28-27-20(29)12-31-18-7-3-1-5-14(18)23-26-17-6-2-4-8-19(17)32-23/h1-11,25,30H,12H2/b28-27+
• InChIKey: VPDYMFIUFONYLL-BYYHNAKLSA-N
• XLogP: 6.60
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide?

The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 171975472) is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide.

What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide?

The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide is O=C(COc1ccccc1-c1nc2ccccc2s1)/N=N/c1c(O)[nH]c2ccc(Br)cc12.

What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide?

The InChIKey is VPDYMFIUFONYLL-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H15BrN4O3S/c24-13-9-10-16-15(11-13)21(22(30)25-16)28-27-20(29)12-31-18-7-3-1-5-14(18)23-26-17-6-2-4-8-19(17)32-23/h1-11,25,30H,12H2/b28-27+.

What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide?

2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 507.37 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 171975472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).