azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid

C9H12N2O3S2 — CID 174889953

IUPACazane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
SMILESCCc1nc2ccc(S(=O)(=O)O)cc2s1.N
InChIInChI=1S/C9H9NO3S2.H3N/c1-2-9-10-7-4-3-6(15(11,12)13)5-8(7)14-9;/h3-5H,2H2,1H3,(H,11,12,13);1H3
InChIKeyAPTOGMCDGGCPDB-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.27
Rot. Bonds2

About azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid

azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid (PubChem CID 174889953) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Nameazane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
PubChem CID174889953
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Nameazane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
SMILESCCc1nc2ccc(S(=O)(=O)O)cc2s1.N
InChIInChI=1S/C9H9NO3S2.H3N/c1-2-9-10-7-4-3-6(15(11,12)13)5-8(7)14-9;/h3-5H,2H2,1H3,(H,11,12,13);1H3
InChIKeyAPTOGMCDGGCPDB-UHFFFAOYSA-N
XLogP2.27
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1,3-benzothiazol-6-yl)methanesulfonic acid
CID 174833432
2-propyl-1,3-benzothiazole-5-sulfonic acid
CID 86583204
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589684
3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106904
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
2-ethylbenzene-1,4-disulfonic acid
CID 57045221

Frequently Asked Questions

What is the IUPAC name of azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid (CID 174889953) is azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid is CCc1nc2ccc(S(=O)(=O)O)cc2s1.N.
What is the InChIKey of azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is APTOGMCDGGCPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S2.H3N/c1-2-9-10-7-4-3-6(15(11,12)13)5-8(7)14-9;/h3-5H,2H2,1H3,(H,11,12,13);1H3.
What are the key properties of azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid?
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 260.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 174889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).