formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole

C13H17N3O4S2 — CID 154913391

IUPACformic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nsc3ccccc23)CC1.O=CO
InChIInChI=1S/C12H15N3O2S2.CH2O2/c1-19(16,17)15-8-6-14(7-9-15)12-10-4-2-3-5-11(10)18-13-12;2-1-3/h2-5H,6-9H2,1H3;1H,(H,2,3)
InChIKeyXPFCTVWUVCHEPR-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.08
Rot. Bonds2

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

formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole (PubChem CID 154913391) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole.

Molecular Properties

Compound Nameformic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
PubChem CID154913391
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Nameformic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
SMILESCS(=O)(=O)N1CCN(c2nsc3ccccc23)CC1.O=CO
InChIInChI=1S/C12H15N3O2S2.CH2O2/c1-19(16,17)15-8-6-14(7-9-15)12-10-4-2-3-5-11(10)18-13-12;2-1-3/h2-5H,6-9H2,1H3;1H,(H,2,3)
InChIKeyXPFCTVWUVCHEPR-UHFFFAOYSA-N
XLogP1.08
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
CID 24784011
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
CID 46970754
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 72865234
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893

Frequently Asked Questions

What is the IUPAC name of formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole?
The IUPAC name of formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole (CID 154913391) is formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole.
What is the SMILES notation for formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole?
The canonical SMILES for formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole is CS(=O)(=O)N1CCN(c2nsc3ccccc23)CC1.O=CO.
What is the InChIKey of formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole?
The InChIKey is XPFCTVWUVCHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2.CH2O2/c1-19(16,17)15-8-6-14(7-9-15)12-10-4-2-3-5-11(10)18-13-12;2-1-3/h2-5H,6-9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole?
formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole has a molecular weight of 343.43 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole is sourced from PubChem (CID 154913391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).