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

C18H17N3O3S — CID 21401437

IUPAC[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate
SMILESCN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N3O3S/c1-20-11-16(24-17(22)13-7-3-2-4-8-13)21(23,12-20)18-19-14-9-5-6-10-15(14)25-18/h2-10,16H,11-12H2,1H3
InChIKeyGDQXKTBIXZWTAX-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.19
Rot. Bonds3

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

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate (PubChem CID 21401437) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate
PubChem CID21401437
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate
SMILESCN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H17N3O3S/c1-20-11-16(24-17(22)13-7-3-2-4-8-13)21(23,12-20)18-19-14-9-5-6-10-15(14)25-18/h2-10,16H,11-12H2,1H3
InChIKeyGDQXKTBIXZWTAX-UHFFFAOYSA-N
XLogP3.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
3-(4-Benzothiazol-2-yl-piperazine-1-sulfonyl)-benzoic acid methyl ester
CID 646340
1'-(1,3-Benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580502
2-(Ethyl(4-((6-nitrobenzothiazol-2-yl)azo)phenyl)amino)ethyl benzoate
CID 111853
2-Diethylaminoethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 3113828
Methyl 4-{[2-(dimethylamino)ethyl](4-fluoro-1,3-benzothiazol-2-YL)carbamoyl}benzoate
CID 7208205
Ethyl 2-(1,3-benzothiazol-2-ylamino)-2-phenylacetate
CID 10086878
Methyl 2-((4-fluorobenzo[d]thiazol-2-yl)((tetrahydrofuran-2-yl)methyl)carbamoyl)benzoate
CID 44035295
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 2-(methylthio)benzoate
CID 71796027
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 4-acetylbenzoate
CID 71796034
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 71796037

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate (CID 21401437) is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate is CN1CC(OC(=O)c2ccccc2)[N+]([O-])(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate?
The InChIKey is GDQXKTBIXZWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-11-16(24-17(22)13-7-3-2-4-8-13)21(23,12-20)18-19-14-9-5-6-10-15(14)25-18/h2-10,16H,11-12H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate?
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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] benzoate is sourced from PubChem (CID 21401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).