[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate

C20H21N3O4S — CID 21401426

IUPAC[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OC2CN(C)C[N+]2([O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-26-15-10-8-14(9-11-15)19(24)27-18-12-22(2)13-23(18,25)20-21-16-6-4-5-7-17(16)28-20/h4-11,18H,3,12-13H2,1-2H3
InChIKeyDKSMFHJAUKBSLA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.59
Rot. Bonds5

About [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate (PubChem CID 21401426) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
PubChem CID21401426
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OC2CN(C)C[N+]2([O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-26-15-10-8-14(9-11-15)19(24)27-18-12-22(2)13-23(18,25)20-21-16-6-4-5-7-17(16)28-20/h4-11,18H,3,12-13H2,1-2H3
InChIKeyDKSMFHJAUKBSLA-UHFFFAOYSA-N
XLogP3.59
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
CID 21440097
[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21414459
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286
[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate
CID 21401447
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21425741
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88824865

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate (CID 21401426) is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OC2CN(C)C[N+]2([O-])c2nc3ccccc3s2)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate?
The InChIKey is DKSMFHJAUKBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-26-15-10-8-14(9-11-15)19(24)27-18-12-22(2)13-23(18,25)20-21-16-6-4-5-7-17(16)28-20/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate?
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate has a molecular weight of 399.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate is sourced from PubChem (CID 21401426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).