N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

C11H12N2O2S — CID 67786195

IUPACN-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1sc2ccccc2[n+]1[O-]
InChIInChI=1S/C11H12N2O2S/c1-8(14)12-7-6-11-13(15)9-4-2-3-5-10(9)16-11/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyHNVMLBHYVQSZHZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.21
Rot. Bonds3

About N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide

N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (PubChem CID 67786195) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
PubChem CID67786195
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1sc2ccccc2[n+]1[O-]
InChIInChI=1S/C11H12N2O2S/c1-8(14)12-7-6-11-13(15)9-4-2-3-5-10(9)16-11/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyHNVMLBHYVQSZHZ-UHFFFAOYSA-N
XLogP1.21
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67694576
2-bromo-N-[2-(6-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67786821
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
N-[(2-phenyl-1-benzothiophen-3-yl)methyl]acetamide
CID 16639892
N-[2-(5-thiophen-2-ylthiophen-2-yl)ethyl]acetamide
CID 155800416
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
N-[2-(2-propylanilino)ethyl]acetamide
CID 107529290
N-[(3-methyl-1-benzothiophen-2-yl)methyl]acetamide
CID 134965544
N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]acetamide
CID 47448428
N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551
phenyl 3-acetamidopropanoate
CID 13317977
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide (CID 67786195) is N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is CC(=O)NCCc1sc2ccccc2[n+]1[O-].
What is the InChIKey of N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
The InChIKey is HNVMLBHYVQSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8(14)12-7-6-11-13(15)9-4-2-3-5-10(9)16-11/h2-5H,6-7H2,1H3,(H,12,14).
What are the key properties of N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide?
N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide has a molecular weight of 236.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 67786195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).