2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole

C13H9BrN2S2 — CID 114870822

IUPAC2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESCc1cc(Sc2nc3ccccc3s2)ncc1Br
InChIInChI=1S/C13H9BrN2S2/c1-8-6-12(15-7-9(8)14)18-13-16-10-4-2-3-5-11(10)17-13/h2-7H,1H3
InChIKeyLLYDBWHVTHLQDA-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.91
Rot. Bonds2

About 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole

2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole (PubChem CID 114870822) has the molecular formula C13H9BrN2S2 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
PubChem CID114870822
Molecular FormulaC13H9BrN2S2
Molecular Weight337.27 g/mol
Exact Mass335.94
IUPAC Name2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
SMILESCc1cc(Sc2nc3ccccc3s2)ncc1Br
InChIInChI=1S/C13H9BrN2S2/c1-8-6-12(15-7-9(8)14)18-13-16-10-4-2-3-5-11(10)17-13/h2-7H,1H3
InChIKeyLLYDBWHVTHLQDA-UHFFFAOYSA-N
XLogP4.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
CID 80873963
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
5-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114870905
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80886922
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 115620498
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole (CID 114870822) is 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole is Cc1cc(Sc2nc3ccccc3s2)ncc1Br.
What is the InChIKey of 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
The InChIKey is LLYDBWHVTHLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S2/c1-8-6-12(15-7-9(8)14)18-13-16-10-4-2-3-5-11(10)17-13/h2-7H,1H3.
What are the key properties of 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole?
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole has a molecular weight of 337.27 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 114870822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).