1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea

C16H18BrN5O3S — CID 87562459

About 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea

1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 87562459) has the molecular formula C16H18BrN5O3S and a molecular weight of 440.32 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
• PubChem CID: 87562459
• Molecular Formula: C16H18BrN5O3S
• Molecular Weight: 440.32 g/mol
• Exact Mass: 439.03
• IUPAC Name: 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
• SMILES: CC(C)(CO)c1nc(CCNC(=O)Nc2nc3ccc(Br)cc3s2)no1
• InChI: InChI=1S/C16H18BrN5O3S/c1-16(2,8-23)13-20-12(22-25-13)5-6-18-14(24)21-15-19-10-4-3-9(17)7-11(10)26-15/h3-4,7,23H,5-6,8H2,1-2H3,(H2,18,19,21,24)
• InChIKey: YEUOXMRNQDPGOB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 113.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.32
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?

The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 87562459) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?

The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is CC(C)(CO)c1nc(CCNC(=O)Nc2nc3ccc(Br)cc3s2)no1.

What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?

The InChIKey is YEUOXMRNQDPGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S/c1-16(2,8-23)13-20-12(22-25-13)5-6-18-14(24)21-15-19-10-4-3-9(17)7-11(10)26-15/h3-4,7,23H,5-6,8H2,1-2H3,(H2,18,19,21,24).

What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?

1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 440.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 87562459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).