[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate

C14H12ClF3N4O3S — CID 21440097

IUPAC[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
SMILESCN1CC(OC(=O)c2ccc(Cl)cc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H12ClF3N4O3S/c1-21-6-10(25-11(23)8-2-4-9(15)5-3-8)22(24,7-21)13-20-19-12(26-13)14(16,17)18/h2-5,10H,6-7H2,1H3
InChIKeyGZWIKNPKMJWNSJ-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.10
Rot. Bonds3

About [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate (PubChem CID 21440097) has the molecular formula C14H12ClF3N4O3S and a molecular weight of 408.79 g/mol. Its IUPAC name is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
PubChem CID21440097
Molecular FormulaC14H12ClF3N4O3S
Molecular Weight408.79 g/mol
Exact Mass408.03
IUPAC Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
SMILESCN1CC(OC(=O)c2ccc(Cl)cc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C14H12ClF3N4O3S/c1-21-6-10(25-11(23)8-2-4-9(15)5-3-8)22(24,7-21)13-20-19-12(26-13)14(16,17)18/h2-5,10H,6-7H2,1H3
InChIKeyGZWIKNPKMJWNSJ-UHFFFAOYSA-N
XLogP3.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate?
The IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate (CID 21440097) is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate?
The canonical SMILES for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate is CN1CC(OC(=O)c2ccc(Cl)cc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate?
The InChIKey is GZWIKNPKMJWNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3S/c1-21-6-10(25-11(23)8-2-4-9(15)5-3-8)22(24,7-21)13-20-19-12(26-13)14(16,17)18/h2-5,10H,6-7H2,1H3.
What are the key properties of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate?
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate has a molecular weight of 408.79 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate is sourced from PubChem (CID 21440097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).