methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate

C12H10F3N2O2S+ — CID 162545826

IUPACmethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate
SMILESCOC(=O)[s+]1cc(N)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N2O2S/c1-19-11(18)20-6-9(16)10(17-20)7-3-2-4-8(5-7)12(13,14)15/h2-6H,16H2,1H3/q+1
InChIKeyYTWVZHJHMXXOFW-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.71
Rot. Bonds2

About methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate

methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate (PubChem CID 162545826) has the molecular formula C12H10F3N2O2S+ and a molecular weight of 303.29 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate
PubChem CID162545826
Molecular FormulaC12H10F3N2O2S+
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate
SMILESCOC(=O)[s+]1cc(N)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F3N2O2S/c1-19-11(18)20-6-9(16)10(17-20)7-3-2-4-8(5-7)12(13,14)15/h2-6H,16H2,1H3/q+1
InChIKeyYTWVZHJHMXXOFW-UHFFFAOYSA-N
XLogP3.71
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-amine
CID 105485175
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate?
The IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate (CID 162545826) is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate?
The canonical SMILES for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate is COC(=O)[s+]1cc(N)c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate?
The InChIKey is YTWVZHJHMXXOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N2O2S/c1-19-11(18)20-6-9(16)10(17-20)7-3-2-4-8(5-7)12(13,14)15/h2-6H,16H2,1H3/q+1.
What are the key properties of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate?
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazol-1-ium-1-carboxylate is sourced from PubChem (CID 162545826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).