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

C19H16F3N3O3S — CID 21401419

IUPAC[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H16F3N3O3S/c1-24-10-16(28-17(26)12-6-8-13(9-7-12)19(20,21)22)25(27,11-24)18-23-14-4-2-3-5-15(14)29-18/h2-9,16H,10-11H2,1H3
InChIKeyFHKIGQSQMHUNBK-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.21
Rot. Bonds3

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

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 21401419) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID21401419
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)[N+]([O-])(c2nc3ccccc3s2)C1
InChIInChI=1S/C19H16F3N3O3S/c1-24-10-16(28-17(26)12-6-8-13(9-7-12)19(20,21)22)25(27,11-24)18-23-14-4-2-3-5-15(14)29-18/h2-9,16H,10-11H2,1H3
InChIKeyFHKIGQSQMHUNBK-UHFFFAOYSA-N
XLogP4.21
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate (CID 21401419) is [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate is CN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)[N+]([O-])(c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is FHKIGQSQMHUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-24-10-16(28-17(26)12-6-8-13(9-7-12)19(20,21)22)25(27,11-24)18-23-14-4-2-3-5-15(14)29-18/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] 4-(trifluoromethyl)benzoate?
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 423.42 g/mol, XLogP of 4.21, 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] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 21401419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).