5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H8BrN5OS2 — CID 167925942

IUPAC5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2nc3cccc(Br)c3s2)nc2nc[nH]n12
InChIInChI=1S/C13H8BrN5OS2/c14-8-2-1-3-9-11(8)22-13(18-9)21-5-7-4-10(20)19-12(17-7)15-6-16-19/h1-4,6H,5H2,(H,15,16,17)
InChIKeyJBYRQFWCKPLDRY-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.08
Rot. Bonds3

About 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 167925942) has the molecular formula C13H8BrN5OS2 and a molecular weight of 394.28 g/mol. Its IUPAC name is 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID167925942
Molecular FormulaC13H8BrN5OS2
Molecular Weight394.28 g/mol
Exact Mass392.94
IUPAC Name5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2nc3cccc(Br)c3s2)nc2nc[nH]n12
InChIInChI=1S/C13H8BrN5OS2/c14-8-2-1-3-9-11(8)22-13(18-9)21-5-7-4-10(20)19-12(17-7)15-6-16-19/h1-4,6H,5H2,(H,15,16,17)
InChIKeyJBYRQFWCKPLDRY-UHFFFAOYSA-N
XLogP3.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 167925942) is 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2nc3cccc(Br)c3s2)nc2nc[nH]n12.
What is the InChIKey of 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JBYRQFWCKPLDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5OS2/c14-8-2-1-3-9-11(8)22-13(18-9)21-5-7-4-10(20)19-12(17-7)15-6-16-19/h1-4,6H,5H2,(H,15,16,17).
What are the key properties of 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 167925942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).