2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole

C12H9N3S3 — CID 11837199

IUPAC2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESCSc1nccc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9N3S3/c1-16-11-13-7-6-10(15-11)18-12-14-8-4-2-3-5-9(8)17-12/h2-7H,1H3
InChIKeyKIKFGBYLZXXCRI-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.96
Rot. Bonds3

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

2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole (PubChem CID 11837199) has the molecular formula C12H9N3S3 and a molecular weight of 291.43 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
PubChem CID11837199
Molecular FormulaC12H9N3S3
Molecular Weight291.43 g/mol
Exact Mass291.00
IUPAC Name2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
SMILESCSc1nccc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9N3S3/c1-16-11-13-7-6-10(15-11)18-12-14-8-4-2-3-5-9(8)17-12/h2-7H,1H3
InChIKeyKIKFGBYLZXXCRI-UHFFFAOYSA-N
XLogP3.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole (CID 11837199) is 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole is CSc1nccc(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is KIKFGBYLZXXCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S3/c1-16-11-13-7-6-10(15-11)18-12-14-8-4-2-3-5-9(8)17-12/h2-7H,1H3.
What are the key properties of 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole?
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 291.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 11837199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).