2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole

C18H18N2S — CID 121081620

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C18H18N2S/c1-2-13-8-5-9-16-17(13)19-18(21-16)20-11-10-14-6-3-4-7-15(14)12-20/h3-9H,2,10-12H2,1H3
InChIKeyGOEXYHVLLQNGQD-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.42
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole (PubChem CID 121081620) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
PubChem CID121081620
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C18H18N2S/c1-2-13-8-5-9-16-17(13)19-18(21-16)20-11-10-14-6-3-4-7-15(14)12-20/h3-9H,2,10-12H2,1H3
InChIKeyGOEXYHVLLQNGQD-UHFFFAOYSA-N
XLogP4.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ska-31
CID 94880
2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
N-(2,3-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 853543
Racemic 4-benzothiazol-6-yl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 11587242
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole
CID 60165535
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
CID 134130246
N-(5-benzyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-1,3-benzothiazol-2-amine
CID 946694
1-[4-(4,5-Dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 7294808
N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-N-methylbenzo[d]thiazol-2-amine
CID 44443820
13-Propyl-7-thia-5,13-diazapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,16(20),17-heptaen-6-amine
CID 156010584
13-Methyl-7-thia-5,13-diazapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,16(20),17-heptaen-6-amine
CID 156010865
13-Methyl-4-thia-6,13-diazapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),5,8,16(20),17-heptaen-5-amine
CID 156016177

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole (CID 121081620) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole is CCc1cccc2sc(N3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole?
The InChIKey is GOEXYHVLLQNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-13-8-5-9-16-17(13)19-18(21-16)20-11-10-14-6-3-4-7-15(14)12-20/h3-9H,2,10-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole has a molecular weight of 294.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole is sourced from PubChem (CID 121081620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).