5-ethylsulfonyl-1,3-benzothiazol-4-amine

C9H10N2O2S2 — CID 43451183

IUPAC5-ethylsulfonyl-1,3-benzothiazol-4-amine
SMILESCCS(=O)(=O)c1ccc2scnc2c1N
InChIInChI=1S/C9H10N2O2S2/c1-2-15(12,13)7-4-3-6-9(8(7)10)11-5-14-6/h3-5H,2,10H2,1H3
InChIKeyJLUMVXTZWBCUJG-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.67
Rot. Bonds2

About 5-ethylsulfonyl-1,3-benzothiazol-4-amine

5-ethylsulfonyl-1,3-benzothiazol-4-amine (PubChem CID 43451183) has the molecular formula C9H10N2O2S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-ethylsulfonyl-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-1,3-benzothiazol-4-amine
PubChem CID43451183
Molecular FormulaC9H10N2O2S2
Molecular Weight242.32 g/mol
Exact Mass242.02
IUPAC Name5-ethylsulfonyl-1,3-benzothiazol-4-amine
SMILESCCS(=O)(=O)c1ccc2scnc2c1N
InChIInChI=1S/C9H10N2O2S2/c1-2-15(12,13)7-4-3-6-9(8(7)10)11-5-14-6/h3-5H,2,10H2,1H3
InChIKeyJLUMVXTZWBCUJG-UHFFFAOYSA-N
XLogP1.67
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-1,3-benzothiazol-4-amine?
The IUPAC name of 5-ethylsulfonyl-1,3-benzothiazol-4-amine (CID 43451183) is 5-ethylsulfonyl-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-ethylsulfonyl-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-ethylsulfonyl-1,3-benzothiazol-4-amine is CCS(=O)(=O)c1ccc2scnc2c1N.
What is the InChIKey of 5-ethylsulfonyl-1,3-benzothiazol-4-amine?
The InChIKey is JLUMVXTZWBCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S2/c1-2-15(12,13)7-4-3-6-9(8(7)10)11-5-14-6/h3-5H,2,10H2,1H3.
What are the key properties of 5-ethylsulfonyl-1,3-benzothiazol-4-amine?
5-ethylsulfonyl-1,3-benzothiazol-4-amine has a molecular weight of 242.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).