[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate

C18H15F2N3O3S — CID 21401440

IUPAC[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate
SMILESCN1CC(OC(=O)c2c(F)cccc2F)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H15F2N3O3S/c1-22-9-15(26-17(24)16-11(19)5-4-6-12(16)20)23(25,10-22)18-21-13-7-2-3-8-14(13)27-18/h2-8,15H,9-10H2,1H3
InChIKeyWJMSQOMZKHMVHM-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.47
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate (PubChem CID 21401440) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate
PubChem CID21401440
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate
SMILESCN1CC(OC(=O)c2c(F)cccc2F)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H15F2N3O3S/c1-22-9-15(26-17(24)16-11(19)5-4-6-12(16)20)23(25,10-22)18-21-13-7-2-3-8-14(13)27-18/h2-8,15H,9-10H2,1H3
InChIKeyWJMSQOMZKHMVHM-UHFFFAOYSA-N
XLogP3.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2,6-difluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate (CID 21401440) is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate is CN1CC(OC(=O)c2c(F)cccc2F)[N+]([O-])(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate?
The InChIKey is WJMSQOMZKHMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-22-9-15(26-17(24)16-11(19)5-4-6-12(16)20)23(25,10-22)18-21-13-7-2-3-8-14(13)27-18/h2-8,15H,9-10H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate?
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2,6-difluorobenzoate has a molecular weight of 391.40 g/mol, XLogP of 3.47, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 21401440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).