2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone

C14H14BrFN2OS — CID 105121285

IUPAC2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
SMILESCC(C)(C)c1nnsc1C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C14H14BrFN2OS/c1-14(2,3)13-12(20-18-17-13)10(19)7-8-5-4-6-9(16)11(8)15/h4-6H,7H2,1-3H3
InChIKeyIKXVOPBAMHEQIL-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.16
Rot. Bonds3

About 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone

2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone (PubChem CID 105121285) has the molecular formula C14H14BrFN2OS and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
PubChem CID105121285
Molecular FormulaC14H14BrFN2OS
Molecular Weight357.25 g/mol
Exact Mass356.00
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
SMILESCC(C)(C)c1nnsc1C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C14H14BrFN2OS/c1-14(2,3)13-12(20-18-17-13)10(19)7-8-5-4-6-9(16)11(8)15/h4-6H,7H2,1-3H3
InChIKeyIKXVOPBAMHEQIL-UHFFFAOYSA-N
XLogP4.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylthiadiazol-5-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376814
2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)-N-methylethanamine
CID 105172170
2-(2-bromo-3-fluorophenyl)-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105121373
2-(2-bromo-3-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanone
CID 115790040
(3-bromo-2,6-difluorophenyl)-(4-tert-butylthiadiazol-5-yl)methanone
CID 106944355
4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide
CID 25190403
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105109471
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
2-(2-bromo-3-fluorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115790101
1-(4-tert-butylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062904
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
CID 114210800

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone (CID 105121285) is 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone is CC(C)(C)c1nnsc1C(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
The InChIKey is IKXVOPBAMHEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2OS/c1-14(2,3)13-12(20-18-17-13)10(19)7-8-5-4-6-9(16)11(8)15/h4-6H,7H2,1-3H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone?
2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone has a molecular weight of 357.25 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 105121285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).