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2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole

C17H17F3N2S2 — CID 123580503

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole
SMILESCCSC1=CC(C)c2ccc(C(F)(F)F)cc2N1Cc1nccs1
InChIInChI=1S/C17H17F3N2S2/c1-3-23-16-8-11(2)13-5-4-12(17(18,19)20)9-14(13)22(16)10-15-21-6-7-24-15/h4-9,11H,3,10H2,1-2H3
InChIKeyPLJJIOBZTBTYJO-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.88
Rot. Bonds4

About 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole

2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole (PubChem CID 123580503) has the molecular formula C17H17F3N2S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole
PubChem CID123580503
Molecular FormulaC17H17F3N2S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC Name2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole
SMILESCCSC1=CC(C)c2ccc(C(F)(F)F)cc2N1Cc1nccs1
InChIInChI=1S/C17H17F3N2S2/c1-3-23-16-8-11(2)13-5-4-12(17(18,19)20)9-14(13)22(16)10-15-21-6-7-24-15/h4-9,11H,3,10H2,1-2H3
InChIKeyPLJJIOBZTBTYJO-UHFFFAOYSA-N
XLogP5.88
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole (CID 123580503) is 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole is CCSC1=CC(C)c2ccc(C(F)(F)F)cc2N1Cc1nccs1.
What is the InChIKey of 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole?
The InChIKey is PLJJIOBZTBTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S2/c1-3-23-16-8-11(2)13-5-4-12(17(18,19)20)9-14(13)22(16)10-15-21-6-7-24-15/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole?
2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole has a molecular weight of 370.47 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)-4H-quinolin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 123580503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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