2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

C13H16N2O2S3 — CID 558856

IUPAC2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C13H16N2O2S3/c1-18-13-14-11-6-5-10(9-12(11)19-13)20(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLRABBIWWEGNNDL-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.19
Rot. Bonds3

About 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 558856) has the molecular formula C13H16N2O2S3 and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
PubChem CID558856
Molecular FormulaC13H16N2O2S3
Molecular Weight328.48 g/mol
Exact Mass328.04
IUPAC Name2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIInChI=1S/C13H16N2O2S3/c1-18-13-14-11-6-5-10(9-12(11)19-13)20(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyLRABBIWWEGNNDL-UHFFFAOYSA-N
XLogP3.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (CID 558856) is 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1.
What is the InChIKey of 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The InChIKey is LRABBIWWEGNNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S3/c1-18-13-14-11-6-5-10(9-12(11)19-13)20(16,17)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 328.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 558856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).