ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

C19H15F3N2O2S — CID 2795964

IUPACethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(C)nc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O2S/c1-3-26-18(25)14-9-13(11(2)23-16(14)19(20,21)22)17-24-15(10-27-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyOILJQZXGEDPZBS-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.38
Rot. Bonds4

About ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2795964) has the molecular formula C19H15F3N2O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2795964
Molecular FormulaC19H15F3N2O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Nameethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(C)nc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O2S/c1-3-26-18(25)14-9-13(11(2)23-16(14)19(20,21)22)17-24-15(10-27-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyOILJQZXGEDPZBS-UHFFFAOYSA-N
XLogP5.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2795964) is ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(C)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is OILJQZXGEDPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S/c1-3-26-18(25)14-9-13(11(2)23-16(14)19(20,21)22)17-24-15(10-27-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2795964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).