2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole

C16H15FN2S — CID 141161146

IUPAC2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
SMILESCC1(C)CCc2nc(C#Cc3nc(F)cs3)ccc2C1
InChIInChI=1S/C16H15FN2S/c1-16(2)8-7-13-11(9-16)3-4-12(18-13)5-6-15-19-14(17)10-20-15/h3-4,10H,7-9H2,1-2H3
InChIKeyDJLWUYXRKYOMFZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.59
Rot. Bonds

About 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole

2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole (PubChem CID 141161146) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
PubChem CID141161146
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
SMILESCC1(C)CCc2nc(C#Cc3nc(F)cs3)ccc2C1
InChIInChI=1S/C16H15FN2S/c1-16(2)8-7-13-11(9-16)3-4-12(18-13)5-6-15-19-14(17)10-20-15/h3-4,10H,7-9H2,1-2H3
InChIKeyDJLWUYXRKYOMFZ-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole with MolForge

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Related Compounds

2-(4-Fluorophenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11500296
3-(4-Fluorophenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11623479
1-Fluoro-3-(pyridin-3-yl)-5-(2-methylthiazol-4ylethynyl)benzene
CID 44157259
4-[2-[6-(3,4-Difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662193
4-[2-[6-(2-Fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662195
4-[2-[6-(4-Fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662196
2-(2-Fluorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine
CID 16662866
2-(3-Fluorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine
CID 16662867
4-[2-[6-(2,4-Difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16663140
2-Methyl-4-(((4-methylquinolin-2-yl)thio)methyl)thiazole
CID 852228
2-[2-(4-Fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 16065160
5-(8-Fluoro-6-methylquinolin-2-yl)-2,4-dimethyl-1,3-thiazole
CID 59669902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole?
The IUPAC name of 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole (CID 141161146) is 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole.
What is the SMILES notation for 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole?
The canonical SMILES for 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole is CC1(C)CCc2nc(C#Cc3nc(F)cs3)ccc2C1.
What is the InChIKey of 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole?
The InChIKey is DJLWUYXRKYOMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c1-16(2)8-7-13-11(9-16)3-4-12(18-13)5-6-15-19-14(17)10-20-15/h3-4,10H,7-9H2,1-2H3.
What are the key properties of 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole?
2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole has a molecular weight of 286.38 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole is sourced from PubChem (CID 141161146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).