2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide

C19H21BrN2S — CID 134130246

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
SMILESBr.c1ccc2c(c1)CCN(CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C19H20N2S.BrH/c1-2-7-16-14-21(13-11-15(16)6-1)12-5-10-19-20-17-8-3-4-9-18(17)22-19;/h1-4,6-9H,5,10-14H2;1H
InChIKeyFWJIGGZKXTXJRN-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.87
Rot. Bonds4

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide (PubChem CID 134130246) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
PubChem CID134130246
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide
SMILESBr.c1ccc2c(c1)CCN(CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C19H20N2S.BrH/c1-2-7-16-14-21(13-11-15(16)6-1)12-5-10-19-20-17-8-3-4-9-18(17)22-19;/h1-4,6-9H,5,10-14H2;1H
InChIKeyFWJIGGZKXTXJRN-UHFFFAOYSA-N
XLogP4.87
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
Stains-all
CID 6364602
AC 93253
CID 16078948
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
Mls000737657
CID 233874
4-(6-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 46207983

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide (CID 134130246) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide is Br.c1ccc2c(c1)CCN(CCCc1nc3ccccc3s1)C2.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide?
The InChIKey is FWJIGGZKXTXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S.BrH/c1-2-7-16-14-21(13-11-15(16)6-1)12-5-10-19-20-17-8-3-4-9-18(17)22-19;/h1-4,6-9H,5,10-14H2;1H.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide has a molecular weight of 389.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide is sourced from PubChem (CID 134130246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).