2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide

C9H11N3O2S — CID 163117789

IUPAC2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide
SMILESCCNc1nc2cc([NH+]([O-])O)ccc2s1
InChIInChI=1S/C9H11N3O2S/c1-2-10-9-11-7-5-6(12(13)14)3-4-8(7)15-9/h3-5,12-13H,2H2,1H3,(H,10,11)
InChIKeyALFLCROFXGBSFJ-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.13
Rot. Bonds3

About 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide

2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide (PubChem CID 163117789) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide.

Molecular Properties

Compound Name2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide
PubChem CID163117789
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide
SMILESCCNc1nc2cc([NH+]([O-])O)ccc2s1
InChIInChI=1S/C9H11N3O2S/c1-2-10-9-11-7-5-6(12(13)14)3-4-8(7)15-9/h3-5,12-13H,2H2,1H3,(H,10,11)
InChIKeyALFLCROFXGBSFJ-UHFFFAOYSA-N
XLogP1.13
TPSA72.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;5-N-ethyl-2-N-methyl-1,3-benzothiazole-2,5-diamine
CID 142222190
5-chloro-N-ethyl-6-methyl-1,3-benzothiazol-2-amine
CID 82549231
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
N-ethyl-6-propan-2-ylsulfonyl-1,3-benzothiazol-2-amine
CID 82549051
6-benzyl-N-ethyl-1,3-benzothiazol-2-amine
CID 82548714
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
5-tert-butyl-N-ethyl-6-methoxy-1,3-benzothiazol-2-amine
CID 82548876
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
2-N-ethylthieno[2,3-d][1,3]thiazole-2,5-diamine
CID 87767693
5-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 63958238
2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-N,N-dimethylacetamide
CID 43311082

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide?
The IUPAC name of 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide (CID 163117789) is 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide.
What is the SMILES notation for 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide?
The canonical SMILES for 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide is CCNc1nc2cc([NH+]([O-])O)ccc2s1.
What is the InChIKey of 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide?
The InChIKey is ALFLCROFXGBSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-2-10-9-11-7-5-6(12(13)14)3-4-8(7)15-9/h3-5,12-13H,2H2,1H3,(H,10,11).
What are the key properties of 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide?
2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide has a molecular weight of 225.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-hydroxy-1,3-benzothiazol-5-amine oxide is sourced from PubChem (CID 163117789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).