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

C16H17BrFN5O2S — CID 87562036

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(Br)cc3s2)no1
InChIInChI=1S/C16H17BrFN5O2S/c1-16(2,8-18)13-21-12(23-25-13)5-6-19-14(24)22-15-20-10-4-3-9(17)7-11(10)26-15/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,22,24)
InChIKeyVEYXIZNQALHXFT-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.05
Rot. Bonds6

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

1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 87562036) has the molecular formula C16H17BrFN5O2S and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID87562036
Molecular FormulaC16H17BrFN5O2S
Molecular Weight442.31 g/mol
Exact Mass441.03
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(Br)cc3s2)no1
InChIInChI=1S/C16H17BrFN5O2S/c1-16(2,8-18)13-21-12(23-25-13)5-6-19-14(24)22-15-20-10-4-3-9(17)7-11(10)26-15/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,22,24)
InChIKeyVEYXIZNQALHXFT-UHFFFAOYSA-N
XLogP4.05
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-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-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 87562036) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-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-fluoro-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-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is CC(C)(CF)c1nc(CCNC(=O)Nc2nc3ccc(Br)cc3s2)no1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is VEYXIZNQALHXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O2S/c1-16(2,8-18)13-21-12(23-25-13)5-6-19-14(24)22-15-20-10-4-3-9(17)7-11(10)26-15/h3-4,7H,5-6,8H2,1-2H3,(H2,19,20,22,24).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 442.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 87562036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).