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

C16H14N2O2S — CID 2550345

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-21(20)15-8-4-3-7-14(15)16(17-21)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2
InChIKeyKCDKTCSCZMJQDS-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.19
Rot. Bonds

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 2550345) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID2550345
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-21(20)15-8-4-3-7-14(15)16(17-21)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2
InChIKeyKCDKTCSCZMJQDS-UHFFFAOYSA-N
XLogP2.19
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide (CID 2550345) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is KCDKTCSCZMJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-21(20)15-8-4-3-7-14(15)16(17-21)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 298.37 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 2550345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).