2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

C20H17FN2OS — CID 174509981

IUPAC2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESCc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1
InChIInChI=1S/C20H17FN2OS/c1-12-7-14(9-15(21)8-12)19-10-22-20(25-19)18-6-5-16-13(11-24)3-2-4-17(16)23-18/h5-11,13H,2-4H2,1H3
InChIKeyIYVBEODVRACPSO-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.94
Rot. Bonds3

About 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (PubChem CID 174509981) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
PubChem CID174509981
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESCc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1
InChIInChI=1S/C20H17FN2OS/c1-12-7-14(9-15(21)8-12)19-10-22-20(25-19)18-6-5-16-13(11-24)3-2-4-17(16)23-18/h5-11,13H,2-4H2,1H3
InChIKeyIYVBEODVRACPSO-UHFFFAOYSA-N
XLogP4.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-pyridin-3-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11177087
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-4-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11292543
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-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]-7,8-dihydro-6H-quinolin-5-one
CID 11361614
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
3-fluoro-5-[2-(5-oxo-7,8-dihydro-6H-quinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11450921

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The IUPAC name of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (CID 174509981) is 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.
What is the SMILES notation for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The canonical SMILES for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is Cc1cc(F)cc(-c2cnc(-c3ccc4c(n3)CCCC4C=O)s2)c1.
What is the InChIKey of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The InChIKey is IYVBEODVRACPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-12-7-14(9-15(21)8-12)19-10-22-20(25-19)18-6-5-16-13(11-24)3-2-4-17(16)23-18/h5-11,13H,2-4H2,1H3.
What are the key properties of 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde has a molecular weight of 352.43 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-5-methylphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is sourced from PubChem (CID 174509981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).