N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide

C15H21IN2O2S — CID 68877206

IUPACN-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide
SMILESCC[n+]1c(C)sc2ccc(N(CCOC)C(C)=O)cc21.[I-]
InChIInChI=1S/C15H21N2O2S.HI/c1-5-16-12(3)20-15-7-6-13(10-14(15)16)17(11(2)18)8-9-19-4;/h6-7,10H,5,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeySKWSPXFYMACMKJ-UHFFFAOYSA-M
MW420.32 g/mol
LogP-0.48
Rot. Bonds5

About N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide

N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide (PubChem CID 68877206) has the molecular formula C15H21IN2O2S and a molecular weight of 420.32 g/mol. Its IUPAC name is N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide.

Molecular Properties

Compound NameN-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide
PubChem CID68877206
Molecular FormulaC15H21IN2O2S
Molecular Weight420.32 g/mol
Exact Mass420.04
IUPAC NameN-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide
SMILESCC[n+]1c(C)sc2ccc(N(CCOC)C(C)=O)cc21.[I-]
InChIInChI=1S/C15H21N2O2S.HI/c1-5-16-12(3)20-15-7-6-13(10-14(15)16)17(11(2)18)8-9-19-4;/h6-7,10H,5,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeySKWSPXFYMACMKJ-UHFFFAOYSA-M
XLogP-0.48
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89114335
CID 89114335
ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
CID 22113148
N-(4-bromo-3,5-dimethylphenyl)-N-[2-(2-methoxyethoxy)ethyl]acetamide
CID 66817387
3-(N-acetyl-3,4-dimethoxyanilino)-N,N-dipropylpropanamide
CID 113130237
N-(2-aminoethyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 28769902
2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
CID 89008229
3-(N-acetyl-4-methoxyanilino)-N-(2-methoxyethyl)propanamide
CID 113129054
4-[(3,4-dimethoxyphenyl)-(2-methoxyethyl)carbamoyl]benzoic acid
CID 119186551
2-[acetyl(2-methoxyethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 51044204
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-3,4-dimethylbenzamide
CID 113061310
2-(N-acetyl-3,4-dimethoxyanilino)-N-(2-methoxyethyl)acetamide
CID 113174824
N-(2-methoxyethyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3230914

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide?
The IUPAC name of N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide (CID 68877206) is N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide.
What is the SMILES notation for N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide?
The canonical SMILES for N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide is CC[n+]1c(C)sc2ccc(N(CCOC)C(C)=O)cc21.[I-].
What is the InChIKey of N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide?
The InChIKey is SKWSPXFYMACMKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O2S.HI/c1-5-16-12(3)20-15-7-6-13(10-14(15)16)17(11(2)18)8-9-19-4;/h6-7,10H,5,8-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide?
N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide has a molecular weight of 420.32 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide is sourced from PubChem (CID 68877206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).