2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C11H8BrNOS2 — CID 62079136

IUPAC2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccc(Br)s3)sc21
InChIInChI=1S/C11H8BrNOS2/c12-9-5-4-8(15-9)11-13-6-2-1-3-7(14)10(6)16-11/h4-5H,1-3H2
InChIKeyBGUOBFBTRGCPMW-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.15
Rot. Bonds1

About 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62079136) has the molecular formula C11H8BrNOS2 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62079136
Molecular FormulaC11H8BrNOS2
Molecular Weight314.23 g/mol
Exact Mass312.92
IUPAC Name2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccc(Br)s3)sc21
InChIInChI=1S/C11H8BrNOS2/c12-9-5-4-8(15-9)11-13-6-2-1-3-7(14)10(6)16-11/h4-5H,1-3H2
InChIKeyBGUOBFBTRGCPMW-UHFFFAOYSA-N
XLogP4.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62079136) is 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3ccc(Br)s3)sc21.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is BGUOBFBTRGCPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS2/c12-9-5-4-8(15-9)11-13-6-2-1-3-7(14)10(6)16-11/h4-5H,1-3H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 314.23 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).