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

C18H14ClF3N2O2S — CID 141167677

IUPAC5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCOCc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3N2O2S/c1-25-9-14-15(10-26-13-4-2-3-12(19)7-13)27-17(24-14)11-5-6-16(23-8-11)18(20,21)22/h2-8H,9-10H2,1H3
InChIKeyYOZAIUWVNTXSPP-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.60
Rot. Bonds6

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

5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (PubChem CID 141167677) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
PubChem CID141167677
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCOCc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3N2O2S/c1-25-9-14-15(10-26-13-4-2-3-12(19)7-13)27-17(24-14)11-5-6-16(23-8-11)18(20,21)22/h2-8H,9-10H2,1H3
InChIKeyYOZAIUWVNTXSPP-UHFFFAOYSA-N
XLogP5.60
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (CID 141167677) is 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is COCc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The InChIKey is YOZAIUWVNTXSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-25-9-14-15(10-26-13-4-2-3-12(19)7-13)27-17(24-14)11-5-6-16(23-8-11)18(20,21)22/h2-8H,9-10H2,1H3.
What are the key properties of 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole has a molecular weight of 414.84 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]-4-(methoxymethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 141167677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).