2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H12BrNO3S — CID 10316807

IUPAC2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3S/c16-12-7-5-11(6-8-12)9-10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,9-10H2
InChIKeyFEKWNWOHEPHVIE-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.84
Rot. Bonds3

About 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 10316807) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID10316807
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO3S/c16-12-7-5-11(6-8-12)9-10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,9-10H2
InChIKeyFEKWNWOHEPHVIE-UHFFFAOYSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
CID 134143021
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one
CID 79783928
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 10316807) is 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is FEKWNWOHEPHVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-12-7-5-11(6-8-12)9-10-17-15(18)13-3-1-2-4-14(13)21(17,19)20/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 366.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 10316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).