2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C13H11ClN2O2S — CID 83153320

IUPAC2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1c1nc(Cl)cs1
InChIInChI=1S/C13H11ClN2O2S/c14-10-7-19-13(15-10)16-6-5-8-3-1-2-4-9(8)11(16)12(17)18/h1-4,7,11H,5-6H2,(H,17,18)
InChIKeyCILHPXUBYNWOPN-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.98
Rot. Bonds2

About 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 83153320) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID83153320
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1c1nc(Cl)cs1
InChIInChI=1S/C13H11ClN2O2S/c14-10-7-19-13(15-10)16-6-5-8-3-1-2-4-9(8)11(16)12(17)18/h1-4,7,11H,5-6H2,(H,17,18)
InChIKeyCILHPXUBYNWOPN-UHFFFAOYSA-N
XLogP2.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65270196
1-(4-chloro-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83152836
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129366560
2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 106972216
2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 126799296
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481
3-[1-(4-chloro-1,3-thiazol-2-yl)piperidin-4-yl]oxypropanoic acid
CID 83152133
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
2-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 64747377

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 83153320) is 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1c1nc(Cl)cs1.
What is the InChIKey of 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is CILHPXUBYNWOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-10-7-19-13(15-10)16-6-5-8-3-1-2-4-9(8)11(16)12(17)18/h1-4,7,11H,5-6H2,(H,17,18).
What are the key properties of 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 294.76 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 83153320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).