5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole

C19H16ClF3N2OS — CID 141167668

IUPAC5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCCC(Oc1cccc(Cl)c1)c1sc(-c2ccc(C(F)(F)F)nc2)nc1C
InChIInChI=1S/C19H16ClF3N2OS/c1-3-15(26-14-6-4-5-13(20)9-14)17-11(2)25-18(27-17)12-7-8-16(24-10-12)19(21,22)23/h4-10,15H,3H2,1-2H3
InChIKeyQNJJPZFOFCLEOW-UHFFFAOYSA-N
MW412.86 g/mol
LogP6.72
Rot. Bonds5

About 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole

5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (PubChem CID 141167668) has the molecular formula C19H16ClF3N2OS and a molecular weight of 412.86 g/mol. Its IUPAC name is 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
PubChem CID141167668
Molecular FormulaC19H16ClF3N2OS
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC Name5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCCC(Oc1cccc(Cl)c1)c1sc(-c2ccc(C(F)(F)F)nc2)nc1C
InChIInChI=1S/C19H16ClF3N2OS/c1-3-15(26-14-6-4-5-13(20)9-14)17-11(2)25-18(27-17)12-7-8-16(24-10-12)19(21,22)23/h4-10,15H,3H2,1-2H3
InChIKeyQNJJPZFOFCLEOW-UHFFFAOYSA-N
XLogP6.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (CID 141167668) is 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is CCC(Oc1cccc(Cl)c1)c1sc(-c2ccc(C(F)(F)F)nc2)nc1C.
What is the InChIKey of 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The InChIKey is QNJJPZFOFCLEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2OS/c1-3-15(26-14-6-4-5-13(20)9-14)17-11(2)25-18(27-17)12-7-8-16(24-10-12)19(21,22)23/h4-10,15H,3H2,1-2H3.
What are the key properties of 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole has a molecular weight of 412.86 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenoxy)propyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 141167668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).