2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde

C15H11FN2OS — CID 174543268

IUPAC2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESO=CC1CCCc2nc(C#Cc3nc(F)cs3)ccc21
InChIInChI=1S/C15H11FN2OS/c16-14-9-20-15(18-14)7-5-11-4-6-12-10(8-19)2-1-3-13(12)17-11/h4,6,8-10H,1-3H2
InChIKeyHAKPOPWSBUZQQC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.70
Rot. Bonds1

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

2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (PubChem CID 174543268) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
PubChem CID174543268
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Name2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESO=CC1CCCc2nc(C#Cc3nc(F)cs3)ccc21
InChIInChI=1S/C15H11FN2OS/c16-14-9-20-15(18-14)7-5-11-4-6-12-10(8-19)2-1-3-13(12)17-11/h4,6,8-10H,1-3H2
InChIKeyHAKPOPWSBUZQQC-UHFFFAOYSA-N
XLogP2.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.70
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'}

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Related Compounds

2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
CID 16065025
2-[2-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-fluoro-1,3-thiazole
CID 141161161
2-[5-(3-Fluorophenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174523927
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-6,6-dimethyl-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543284
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 175257564
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-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-5H-quinoline-5-carbaldehyde
CID 174543287
2-[2-(4-Methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174557602
4-[3-(5,6,7,8-Tetrahydroquinolin-2-yl)propyl]-1,3-thiazole-2-carbaldehyde
CID 160763036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The IUPAC name of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (CID 174543268) is 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.
What is the SMILES notation for 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The canonical SMILES for 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is O=CC1CCCc2nc(C#Cc3nc(F)cs3)ccc21.
What is the InChIKey of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The InChIKey is HAKPOPWSBUZQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2OS/c16-14-9-20-15(18-14)7-5-11-4-6-12-10(8-19)2-1-3-13(12)17-11/h4,6,8-10H,1-3H2.
What are the key properties of 2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde has a molecular weight of 286.33 g/mol, XLogP of 2.70, 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]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is sourced from PubChem (CID 174543268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).