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

C12H14ClN3O2S2 — CID 2746598

IUPAC6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C12H14ClN3O2S2/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyMOCLJIKMPCJBAO-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.03
Rot. Bonds2

About 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole

6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 2746598) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID2746598
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C12H14ClN3O2S2/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3
InChIKeyMOCLJIKMPCJBAO-UHFFFAOYSA-N
XLogP2.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole (CID 2746598) is 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole is CS(=O)(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is MOCLJIKMPCJBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-20(17,18)16-6-4-15(5-7-16)12-14-10-3-2-9(13)8-11(10)19-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole?
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 331.85 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 2746598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).