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

C18H13F3N2O2S — CID 159760061

IUPACmethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H13F3N2O2S/c1-25-17(24)13-7-12(8-22-9-13)15-10-26-16(23-15)6-11-3-2-4-14(5-11)18(19,20)21/h2-5,7-10H,6H2,1H3
InChIKeyXMNZTHSOBFHXPY-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.60
Rot. Bonds4

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

methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate (PubChem CID 159760061) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate
PubChem CID159760061
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Namemethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C18H13F3N2O2S/c1-25-17(24)13-7-12(8-22-9-13)15-10-26-16(23-15)6-11-3-2-4-14(5-11)18(19,20)21/h2-5,7-10H,6H2,1H3
InChIKeyXMNZTHSOBFHXPY-UHFFFAOYSA-N
XLogP4.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate (CID 159760061) is methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The InChIKey is XMNZTHSOBFHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-25-17(24)13-7-12(8-22-9-13)15-10-26-16(23-15)6-11-3-2-4-14(5-11)18(19,20)21/h2-5,7-10H,6H2,1H3.
What are the key properties of methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate?
methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159760061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).