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

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

2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174523919) has the molecular formula C26H22FN3OS and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name	2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID	174523919
Molecular Formula	C26H22FN3OS
Molecular Weight	443.55 g/mol
Exact Mass	443.15
IUPAC Name	2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILES	CC1(C)Cc2nc(-c3ncc(-c4cc(F)cc(-c5ccncc5)c4)s3)ccc2C(C=O)C1
InChI	InChI=1S/C26H22FN3OS/c1-26(2)12-19(15-31)21-3-4-22(30-23(21)13-26)25-29-14-24(32-25)18-9-17(10-20(27)11-18)16-5-7-28-8-6-16/h3-11,14-15,19H,12-13H2,1-2H3
InChIKey	HFLZXQGYVQWMIF-UHFFFAOYSA-N
XLogP	6.33
TPSA	55.74 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The IUPAC name of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174523919) is 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde.

What is the SMILES notation for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The canonical SMILES for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is CC1(C)Cc2nc(-c3ncc(-c4cc(F)cc(-c5ccncc5)c4)s3)ccc2C(C=O)C1.

What is the InChIKey of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

The InChIKey is HFLZXQGYVQWMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3OS/c1-26(2)12-19(15-31)21-3-4-22(30-23(21)13-26)25-29-14-24(32-25)18-9-17(10-20(27)11-18)16-5-7-28-8-6-16/h3-11,14-15,19H,12-13H2,1-2H3.

What are the key properties of 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde?

2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 443.55 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluoro-5-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174523919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).