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

C17H12F3N3O2S — CID 156506810

IUPACmethyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O2S/c1-25-15(24)11-5-10(7-21-8-11)14-9-26-16(23-14)22-13-4-2-3-12(6-13)17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeySUSSHAFMRAKOIO-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.75
Rot. Bonds4

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

methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate (PubChem CID 156506810) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate
PubChem CID156506810
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Namemethyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H12F3N3O2S/c1-25-15(24)11-5-10(7-21-8-11)14-9-26-16(23-14)22-13-4-2-3-12(6-13)17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeySUSSHAFMRAKOIO-UHFFFAOYSA-N
XLogP4.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate (CID 156506810) is methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The InChIKey is SUSSHAFMRAKOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-25-15(24)11-5-10(7-21-8-11)14-9-26-16(23-14)22-13-4-2-3-12(6-13)17(18,19)20/h2-9H,1H3,(H,22,23).
What are the key properties of methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 156506810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).