3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate

C11H17N3O5S2 — CID 24784011

IUPAC3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
SMILESO.O=S(=O)(O)O.c1ccc2c(N3CCNCC3)nsc2c1
InChIInChI=1S/C11H13N3S.H2O4S.H2O/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;1-5(2,3)4;/h1-4,12H,5-8H2;(H2,1,2,3,4);1H2
InChIKeyQQURCKIHJXJUKR-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.23
Rot. Bonds1

About 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate

3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate (PubChem CID 24784011) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate.

Molecular Properties

Compound Name3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
PubChem CID24784011
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
SMILESO.O=S(=O)(O)O.c1ccc2c(N3CCNCC3)nsc2c1
InChIInChI=1S/C11H13N3S.H2O4S.H2O/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;1-5(2,3)4;/h1-4,12H,5-8H2;(H2,1,2,3,4);1H2
InChIKeyQQURCKIHJXJUKR-UHFFFAOYSA-N
XLogP0.23
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

imidazolidin-2-one;3-piperazin-1-yl-1,2-benzothiazole
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formic acid;3-(4-methylsulfonylpiperazin-1-yl)-1,2-benzothiazole
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1-(1,2-benzothiazol-3-yl)piperidin-4-ol
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3-piperazin-4-ium-1-yl-1,2-benzothiazole
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CID 71646320
5-chloro-3-piperazin-1-yl-1,2-benzothiazole
CID 71314805
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(2R)-morpholin-2-yl]methanone
CID 95891534
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-morpholin-2-ylmethanone
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3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
CID 97169710

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate?
The IUPAC name of 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate (CID 24784011) is 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate.
What is the SMILES notation for 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate?
The canonical SMILES for 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate is O.O=S(=O)(O)O.c1ccc2c(N3CCNCC3)nsc2c1.
What is the InChIKey of 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate?
The InChIKey is QQURCKIHJXJUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S.H2O4S.H2O/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;1-5(2,3)4;/h1-4,12H,5-8H2;(H2,1,2,3,4);1H2.
What are the key properties of 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate?
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate has a molecular weight of 335.41 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate is sourced from PubChem (CID 24784011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).