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

C16H14N2OS — CID 174557602

IUPAC2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CCCC3C=O)n1
InChIInChI=1S/C16H14N2OS/c1-11-10-20-16(17-11)8-6-13-5-7-14-12(9-19)3-2-4-15(14)18-13/h5,7,9-10,12H,2-4H2,1H3
InChIKeyCJAXLPRCHSQDAA-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.87
Rot. Bonds1

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

2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (PubChem CID 174557602) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
PubChem CID174557602
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CCCC3C=O)n1
InChIInChI=1S/C16H14N2OS/c1-11-10-20-16(17-11)8-6-13-5-7-14-12(9-19)3-2-4-15(14)18-13/h5,7,9-10,12H,2-4H2,1H3
InChIKeyCJAXLPRCHSQDAA-UHFFFAOYSA-N
XLogP2.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.87
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]-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
2-[2-(4-fluoro-1,3-thiazol-2-yl)ethynyl]-7,7-dimethyl-6,8-dihydro-5H-quinoline-5-carbaldehyde
CID 175257564
2-Phenyl-2-[4-(4-pyridyl)-2-thiazolyl]acetaldehyde
CID 14096956
2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
CID 16065022
7,7-Dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydroquinolin-5-one
CID 16065023
6,6-Dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-7,8-dihydroquinolin-5-one
CID 16065024
(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(2-methyl-1,3-thiazol-4-yl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one
CID 88858836
2-[2-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)ethynyl]-4-methyl-1,3-thiazole
CID 141161152
2-(5-Pyridin-3-yl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174523926
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The IUPAC name of 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde (CID 174557602) is 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde.
What is the SMILES notation for 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The canonical SMILES for 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is Cc1csc(C#Cc2ccc3c(n2)CCCC3C=O)n1.
What is the InChIKey of 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
The InChIKey is CJAXLPRCHSQDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-10-20-16(17-11)8-6-13-5-7-14-12(9-19)3-2-4-15(14)18-13/h5,7,9-10,12H,2-4H2,1H3.
What are the key properties of 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde?
2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde has a molecular weight of 282.37 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-5,6,7,8-tetrahydroquinoline-5-carbaldehyde is sourced from PubChem (CID 174557602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).