7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole

C17H15ClN2OS — CID 121081782

IUPAC7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C17H15ClN2OS/c1-21-14-7-6-13(18)16-15(14)19-17(22-16)20-9-8-11-4-2-3-5-12(11)10-20/h2-7H,8-10H2,1H3
InChIKeyHCPLVRXCVTYBFV-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.52
Rot. Bonds2

About 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole

7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole (PubChem CID 121081782) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
PubChem CID121081782
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCc4ccccc4C3)nc12
InChIInChI=1S/C17H15ClN2OS/c1-21-14-7-6-13(18)16-15(14)19-17(22-16)20-9-8-11-4-2-3-5-12(11)10-20/h2-7H,8-10H2,1H3
InChIKeyHCPLVRXCVTYBFV-UHFFFAOYSA-N
XLogP4.52
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The IUPAC name of 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole (CID 121081782) is 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The canonical SMILES for 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole is COc1ccc(Cl)c2sc(N3CCc4ccccc4C3)nc12.
What is the InChIKey of 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
The InChIKey is HCPLVRXCVTYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-21-14-7-6-13(18)16-15(14)19-17(22-16)20-9-8-11-4-2-3-5-12(11)10-20/h2-7H,8-10H2,1H3.
What are the key properties of 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole?
7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole has a molecular weight of 330.84 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole is sourced from PubChem (CID 121081782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).