methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate

C18H15F3N3O3S+ — CID 156518279

IUPACmethyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+](OC)c1
InChIInChI=1S/C18H15F3N3O3S/c1-26-16(25)12-6-11(8-24(9-12)27-2)15-10-28-17(23-15)22-14-5-3-4-13(7-14)18(19,20)21/h3-10H,1-2H3,(H,22,23)/q+1
InChIKeyNNHXNROCKPSWEJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.70
Rot. Bonds5

About methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate

methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate (PubChem CID 156518279) has the molecular formula C18H15F3N3O3S+ and a molecular weight of 410.40 g/mol. Its IUPAC name is methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate
PubChem CID156518279
Molecular FormulaC18H15F3N3O3S+
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Namemethyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+](OC)c1
InChIInChI=1S/C18H15F3N3O3S/c1-26-16(25)12-6-11(8-24(9-12)27-2)15-10-28-17(23-15)22-14-5-3-4-13(7-14)18(19,20)21/h3-10H,1-2H3,(H,22,23)/q+1
InChIKeyNNHXNROCKPSWEJ-UHFFFAOYSA-N
XLogP3.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate 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 methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate (CID 156518279) is methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate is COC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+](OC)c1.
What is the InChIKey of methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is NNHXNROCKPSWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N3O3S/c1-26-16(25)12-6-11(8-24(9-12)27-2)15-10-28-17(23-15)22-14-5-3-4-13(7-14)18(19,20)21/h3-10H,1-2H3,(H,22,23)/q+1.
What are the key properties of methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate?
methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 156518279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).