2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid

C14H14N2O2S — CID 39159965

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14N2O2S/c17-14(18)12-9-19-13(15-12)8-16-6-5-10-3-1-2-4-11(10)7-16/h1-4,9H,5-8H2,(H,17,18)
InChIKeyCONZDFMTRAJMRG-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.40
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 39159965) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID39159965
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14N2O2S/c17-14(18)12-9-19-13(15-12)8-16-6-5-10-3-1-2-4-11(10)7-16/h1-4,9H,5-8H2,(H,17,18)
InChIKeyCONZDFMTRAJMRG-UHFFFAOYSA-N
XLogP2.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 100647046
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
[4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-4-hydroxypiperidin-1-yl]-(4-fluorophenyl)methanone
CID 100647171
2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 82069059
6-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 106904161
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068988
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 100646656

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid (CID 39159965) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CONZDFMTRAJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-14(18)12-9-19-13(15-12)8-16-6-5-10-3-1-2-4-11(10)7-16/h1-4,9H,5-8H2,(H,17,18).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).