2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole

C13H11N3S2 — CID 21234014

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1cc(C)nc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3S2/c1-8-7-9(2)15-12(14-8)18-13-16-10-5-3-4-6-11(10)17-13/h3-7H,1-2H3
InChIKeyJFRQQXFEYPRKOD-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.85
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole (PubChem CID 21234014) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
PubChem CID21234014
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
SMILESCc1cc(C)nc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3S2/c1-8-7-9(2)15-12(14-8)18-13-16-10-5-3-4-6-11(10)17-13/h3-7H,1-2H3
InChIKeyJFRQQXFEYPRKOD-UHFFFAOYSA-N
XLogP3.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
2-(5-iodopyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 115620498
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80887960
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole (CID 21234014) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole is Cc1cc(C)nc(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is JFRQQXFEYPRKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-8-7-9(2)15-12(14-8)18-13-16-10-5-3-4-6-11(10)17-13/h3-7H,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 273.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 21234014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).