1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone

C18H15BrF2N2O4S — CID 148820622

IUPAC1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
SMILESO=C(COC(CO)CO)c1cc2snnc2c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrF2N2O4S/c19-10-2-1-9(14(20)4-10)3-13-12(15(26)8-27-11(6-24)7-25)5-16-18(17(13)21)22-23-28-16/h1-2,4-5,11,24-25H,3,6-8H2
InChIKeyORSCJLRSQDMNKQ-UHFFFAOYSA-N
MW473.30 g/mol
LogP2.88
Rot. Bonds8

About 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone

1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone (PubChem CID 148820622) has the molecular formula C18H15BrF2N2O4S and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
PubChem CID148820622
Molecular FormulaC18H15BrF2N2O4S
Molecular Weight473.30 g/mol
Exact Mass471.99
IUPAC Name1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
SMILESO=C(COC(CO)CO)c1cc2snnc2c(F)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrF2N2O4S/c19-10-2-1-9(14(20)4-10)3-13-12(15(26)8-27-11(6-24)7-25)5-16-18(17(13)21)22-23-28-16/h1-2,4-5,11,24-25H,3,6-8H2
InChIKeyORSCJLRSQDMNKQ-UHFFFAOYSA-N
XLogP2.88
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
CID 149373928
2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 161448703
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
2-(4-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105090766
4-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(cyclopropylmethoxy)acetyl]-3-fluoro-1-(2-hydroxyethyl)pyridin-2-one
CID 58360738
6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
3-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-2-hydroxy-5-methylbenzamide
CID 142035556
1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
CID 58374301
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
CID 58324308
4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylic acid;methyl 4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazole-6-carboxylate
CID 159470111
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone?
The IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone (CID 148820622) is 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone.
What is the SMILES notation for 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone?
The canonical SMILES for 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone is O=C(COC(CO)CO)c1cc2snnc2c(F)c1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone?
The InChIKey is ORSCJLRSQDMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O4S/c19-10-2-1-9(14(20)4-10)3-13-12(15(26)8-27-11(6-24)7-25)5-16-18(17(13)21)22-23-28-16/h1-2,4-5,11,24-25H,3,6-8H2.
What are the key properties of 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone?
1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone has a molecular weight of 473.30 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone is sourced from PubChem (CID 148820622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).