6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

C10H9BrFNO3S — CID 146223582

IUPAC6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C10H9BrFNO3S/c1-5(2)13-10(14)6-3-8(12)7(11)4-9(6)17(13,15)16/h3-5H,1-2H3
InChIKeyYSYCQKUJZSILES-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.14
Rot. Bonds1

About 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 146223582) has the molecular formula C10H9BrFNO3S and a molecular weight of 322.16 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID146223582
Molecular FormulaC10H9BrFNO3S
Molecular Weight322.16 g/mol
Exact Mass320.95
IUPAC Name6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C10H9BrFNO3S/c1-5(2)13-10(14)6-3-8(12)7(11)4-9(6)17(13,15)16/h3-5H,1-2H3
InChIKeyYSYCQKUJZSILES-UHFFFAOYSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 146223541
5-bromo-1-(3-bromo-2-methylpropyl)-6-fluoroindole-2,3-dione
CID 64996249
CID 153359301
CID 153359301
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486
5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 130352017
2-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)propanehydrazide
CID 63582617
6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
CID 162025684
6-bromo-2,2,4-trioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazine-1-carbonitrile
CID 21315258
7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 105356994
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
CID 106453668

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (CID 146223582) is 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is CC(C)N1C(=O)c2cc(F)c(Br)cc2S1(=O)=O.
What is the InChIKey of 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is YSYCQKUJZSILES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3S/c1-5(2)13-10(14)6-3-8(12)7(11)4-9(6)17(13,15)16/h3-5H,1-2H3.
What are the key properties of 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 322.16 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 146223582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).