2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

C12H8BrFN4O2S — CID 70915189

IUPAC2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESNC(=O)Cc1nnc(Cc2nc3c(F)cc(Br)cc3s2)o1
InChIInChI=1S/C12H8BrFN4O2S/c13-5-1-6(14)12-7(2-5)21-11(16-12)4-10-18-17-9(20-10)3-8(15)19/h1-2H,3-4H2,(H2,15,19)
InChIKeyGMMMWNBPULJKAD-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.20
Rot. Bonds4

About 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide

2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70915189) has the molecular formula C12H8BrFN4O2S and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70915189
Molecular FormulaC12H8BrFN4O2S
Molecular Weight371.19 g/mol
Exact Mass369.95
IUPAC Name2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESNC(=O)Cc1nnc(Cc2nc3c(F)cc(Br)cc3s2)o1
InChIInChI=1S/C12H8BrFN4O2S/c13-5-1-6(14)12-7(2-5)21-11(16-12)4-10-18-17-9(20-10)3-8(15)19/h1-2H,3-4H2,(H2,15,19)
InChIKeyGMMMWNBPULJKAD-UHFFFAOYSA-N
XLogP2.20
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70915189) is 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is NC(=O)Cc1nnc(Cc2nc3c(F)cc(Br)cc3s2)o1.
What is the InChIKey of 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is GMMMWNBPULJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O2S/c13-5-1-6(14)12-7(2-5)21-11(16-12)4-10-18-17-9(20-10)3-8(15)19/h1-2H,3-4H2,(H2,15,19).
What are the key properties of 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 371.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70915189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).