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

C13H8BrNO4S2 — CID 60779207

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO4S2/c14-9-5-6-20-12(9)10(16)7-15-13(17)8-3-1-2-4-11(8)21(15,18)19/h1-6H,7H2
InChIKeySFCUMTSUBFDYRA-UHFFFAOYSA-N
MW386.25 g/mol
LogP2.54
Rot. Bonds3

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

2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 60779207) has the molecular formula C13H8BrNO4S2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID60779207
Molecular FormulaC13H8BrNO4S2
Molecular Weight386.25 g/mol
Exact Mass384.91
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1sccc1Br
InChIInChI=1S/C13H8BrNO4S2/c14-9-5-6-20-12(9)10(16)7-15-13(17)8-3-1-2-4-11(8)21(15,18)19/h1-6H,7H2
InChIKeySFCUMTSUBFDYRA-UHFFFAOYSA-N
XLogP2.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 60779207) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1sccc1Br.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SFCUMTSUBFDYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO4S2/c14-9-5-6-20-12(9)10(16)7-15-13(17)8-3-1-2-4-11(8)21(15,18)19/h1-6H,7H2.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 386.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 60779207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).