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

C17H15FN2OS — CID 175257564

IUPAC2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(C#Cc3nc(F)cs3)ccc2C(C=O)C1
InChIInChI=1S/C17H15FN2OS/c1-17(2)7-11(9-21)13-5-3-12(19-14(13)8-17)4-6-16-20-15(18)10-22-16/h3,5,9-11H,7-8H2,1-2H3
InChIKeyLXJKQNWJQINRFO-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.33
Rot. Bonds1

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

2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 175257564) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID175257564
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(C#Cc3nc(F)cs3)ccc2C(C=O)C1
InChIInChI=1S/C17H15FN2OS/c1-17(2)7-11(9-21)13-5-3-12(19-14(13)8-17)4-6-16-20-15(18)10-22-16/h3,5,9-11H,7-8H2,1-2H3
InChIKeyLXJKQNWJQINRFO-UHFFFAOYSA-N
XLogP3.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-(4-Fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 16065159
2-[2-(4-Fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 16065160
2-[2-(6,6-dimethyl-7,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
CID 141161146
2-[2-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
CID 141161161
2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174509971
2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174510102
2-[2-(4-Fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174543268
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543284
7,7-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543248
7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543258
6,6-dimethyl-2-[2-(5-phenyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543279
6,6-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543287

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 175257564) is 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is CC1(C)Cc2nc(C#Cc3nc(F)cs3)ccc2C(C=O)C1.
What is the InChIKey of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is LXJKQNWJQINRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-17(2)7-11(9-21)13-5-3-12(19-14(13)8-17)4-6-16-20-15(18)10-22-16/h3,5,9-11H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 314.39 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 175257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).