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

C21H19FN2OS — CID 174510102

IUPAC2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C(C=O)C1
InChIInChI=1S/C21H19FN2OS/c1-21(2)9-14(12-25)16-6-7-17(24-18(16)10-21)20-23-11-19(26-20)13-4-3-5-15(22)8-13/h3-8,11-12,14H,9-10H2,1-2H3
InChIKeyFEFJHQFUFPIWCV-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.27
Rot. Bonds3

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

2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174510102) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID174510102
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCC1(C)Cc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C(C=O)C1
InChIInChI=1S/C21H19FN2OS/c1-21(2)9-14(12-25)16-6-7-17(24-18(16)10-21)20-23-11-19(26-20)13-4-3-5-15(22)8-13/h3-8,11-12,14H,9-10H2,1-2H3
InChIKeyFEFJHQFUFPIWCV-UHFFFAOYSA-N
XLogP5.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11151481
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166285
2-[5-(3-Fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11166286
2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11244649
2-[5-(3-Fluoro-5-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11316345
3-[2-(7,7-Dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile
CID 11337883
2-[5-(3-Fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11394476
2-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11416866
2-[5-(3-Fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11546586
2-[5-(3-Fluoro-5-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 11604377
7,7-Dimethyl-2-[5-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6,8-dihydroquinolin-5-one
CID 11612676
2-[5-(3-Fluoro-5-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11618949

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174510102) is 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is CC1(C)Cc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C(C=O)C1.
What is the InChIKey of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is FEFJHQFUFPIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS/c1-21(2)9-14(12-25)16-6-7-17(24-18(16)10-21)20-23-11-19(26-20)13-4-3-5-15(22)8-13/h3-8,11-12,14H,9-10H2,1-2H3.
What are the key properties of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?
2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174510102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).