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

C18H16IN3O3S — CID 21401462

IUPAC[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate
SMILESCN1CC(OC(=O)c2cccc(I)c2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16IN3O3S/c1-21-10-16(25-17(23)12-5-4-6-13(19)9-12)22(24,11-21)18-20-14-7-2-3-8-15(14)26-18/h2-9,16H,10-11H2,1H3
InChIKeyVFBKKHACBAXPSK-UHFFFAOYSA-N
MW481.32 g/mol
LogP3.79
Rot. Bonds3

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

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate (PubChem CID 21401462) has the molecular formula C18H16IN3O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate
PubChem CID21401462
Molecular FormulaC18H16IN3O3S
Molecular Weight481.32 g/mol
Exact Mass481.00
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate
SMILESCN1CC(OC(=O)c2cccc(I)c2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H16IN3O3S/c1-21-10-16(25-17(23)12-5-4-6-13(19)9-12)22(24,11-21)18-20-14-7-2-3-8-15(14)26-18/h2-9,16H,10-11H2,1H3
InChIKeyVFBKKHACBAXPSK-UHFFFAOYSA-N
XLogP3.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
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
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
1-(4-(Trifluoromethyl)benzo[d]thiazol-2-yl)azetidin-3-yl 2,4-difluorobenzoate
CID 71800409
Ethyl 2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 155536658
2-(Diethylamino)ethyl 2-amino-6-benzothiazolecarboxylate
CID 3147180

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate (CID 21401462) is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate is CN1CC(OC(=O)c2cccc(I)c2)[N+]([O-])(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate?
The InChIKey is VFBKKHACBAXPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3S/c1-21-10-16(25-17(23)12-5-4-6-13(19)9-12)22(24,11-21)18-20-14-7-2-3-8-15(14)26-18/h2-9,16H,10-11H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate?
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-iodobenzoate has a molecular weight of 481.32 g/mol, XLogP of 3.79, 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] 3-iodobenzoate is sourced from PubChem (CID 21401462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).