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

C30H20Br2N2O8S2 — CID 139083885

IUPAC2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br.O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br
InChIInChI=1S/2C15H10BrNO4S/c2*16-12-7-3-1-5-10(12)13(18)9-17-15(19)11-6-2-4-8-14(11)22(17,20)21/h2*1-8H,9H2
InChIKeyDWZKJHPATNFQSA-UHFFFAOYSA-N
MW760.44 g/mol
LogP4.95
Rot. Bonds6

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

2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 139083885) has the molecular formula C30H20Br2N2O8S2 and a molecular weight of 760.44 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID139083885
Molecular FormulaC30H20Br2N2O8S2
Molecular Weight760.44 g/mol
Exact Mass757.90
IUPAC Name2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br.O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br
InChIInChI=1S/2C15H10BrNO4S/c2*16-12-7-3-1-5-10(12)13(18)9-17-15(19)11-6-2-4-8-14(11)22(17,20)21/h2*1-8H,9H2
InChIKeyDWZKJHPATNFQSA-UHFFFAOYSA-N
XLogP4.95
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
CID 50927852
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60779207
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 43042551
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433341
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560370
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560364
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560366
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 139083885) is 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br.O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is DWZKJHPATNFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10BrNO4S/c2*16-12-7-3-1-5-10(12)13(18)9-17-15(19)11-6-2-4-8-14(11)22(17,20)21/h2*1-8H,9H2.
What are the key properties of 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 760.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 139083885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).