2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid

C15H16N2O2S — CID 82068988

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1ncsc1CN1CCc2ccccc2C1
InChIInChI=1S/C15H16N2O2S/c18-15(19)7-13-14(20-10-16-13)9-17-6-5-11-3-1-2-4-12(11)8-17/h1-4,10H,5-9H2,(H,18,19)
InChIKeyUZFFYEFOTNOLMW-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.33
Rot. Bonds4

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 82068988) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID82068988
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1ncsc1CN1CCc2ccccc2C1
InChIInChI=1S/C15H16N2O2S/c18-15(19)7-13-14(20-10-16-13)9-17-6-5-11-3-1-2-4-12(11)8-17/h1-4,10H,5-9H2,(H,18,19)
InChIKeyUZFFYEFOTNOLMW-UHFFFAOYSA-N
XLogP2.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068989
2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068978
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 82069059
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216576
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287839
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 94970953
5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214525

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid (CID 82068988) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1ncsc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is UZFFYEFOTNOLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)7-13-14(20-10-16-13)9-17-6-5-11-3-1-2-4-12(11)8-17/h1-4,10H,5-9H2,(H,18,19).
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82068988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).