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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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).