2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole

C12H15N3O2S2 — CID 654656

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C12H15N3O2S2/c1-19(16,17)15-8-6-14(7-9-15)12-13-10-4-2-3-5-11(10)18-12/h2-5H,6-9H2,1H3
InChIKeyYSSKILJIEICGRQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.38
Rot. Bonds2

About 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole

2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 654656) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID654656
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C12H15N3O2S2/c1-19(16,17)15-8-6-14(7-9-15)12-13-10-4-2-3-5-11(10)18-12/h2-5H,6-9H2,1H3
InChIKeyYSSKILJIEICGRQ-UHFFFAOYSA-N
XLogP1.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole (CID 654656) is 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole is CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is YSSKILJIEICGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-19(16,17)15-8-6-14(7-9-15)12-13-10-4-2-3-5-11(10)18-12/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 297.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 654656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).