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

C17H12ClF3N2OS — CID 141167665

IUPAC5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N2OS/c1-10-14(9-24-13-4-2-3-12(18)7-13)25-16(23-10)11-5-6-15(22-8-11)17(19,20)21/h2-8H,9H2,1H3
InChIKeyRDRCRPANCNFARW-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.76
Rot. Bonds4

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

5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (PubChem CID 141167665) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
PubChem CID141167665
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N2OS/c1-10-14(9-24-13-4-2-3-12(18)7-13)25-16(23-10)11-5-6-15(22-8-11)17(19,20)21/h2-8H,9H2,1H3
InChIKeyRDRCRPANCNFARW-UHFFFAOYSA-N
XLogP5.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole (CID 141167665) is 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is Cc1nc(-c2ccc(C(F)(F)F)nc2)sc1COc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
The InChIKey is RDRCRPANCNFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c1-10-14(9-24-13-4-2-3-12(18)7-13)25-16(23-10)11-5-6-15(22-8-11)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole?
5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole has a molecular weight of 384.81 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 141167665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).