2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole

C33H28N2O3S2 — CID 10128962

IUPAC2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESCC(C)(c1cc(-c2cccc(COc3ccccc3-c3nc4ccccc4s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C33H28N2O3S2/c1-33(2,40(3,36)37)25-19-24-12-9-17-34-31(24)27(20-25)23-11-8-10-22(18-23)21-38-29-15-6-4-13-26(29)32-35-28-14-5-7-16-30(28)39-32/h4-20H,21H2,1-3H3
InChIKeyOQGWCKJGHVOLKL-UHFFFAOYSA-N
MW564.73 g/mol
LogP8.04
Rot. Bonds7

About 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole

2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole (PubChem CID 10128962) has the molecular formula C33H28N2O3S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole
PubChem CID10128962
Molecular FormulaC33H28N2O3S2
Molecular Weight564.73 g/mol
Exact Mass564.15
IUPAC Name2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole
SMILESCC(C)(c1cc(-c2cccc(COc3ccccc3-c3nc4ccccc4s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C33H28N2O3S2/c1-33(2,40(3,36)37)25-19-24-12-9-17-34-31(24)27(20-25)23-11-8-10-22(18-23)21-38-29-15-6-4-13-26(29)32-35-28-14-5-7-16-30(28)39-32/h4-20H,21H2,1-3H3
InChIKeyOQGWCKJGHVOLKL-UHFFFAOYSA-N
XLogP8.04
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole (CID 10128962) is 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole is CC(C)(c1cc(-c2cccc(COc3ccccc3-c3nc4ccccc4s3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is OQGWCKJGHVOLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3S2/c1-33(2,40(3,36)37)25-19-24-12-9-17-34-31(24)27(20-25)23-11-8-10-22(18-23)21-38-29-15-6-4-13-26(29)32-35-28-14-5-7-16-30(28)39-32/h4-20H,21H2,1-3H3.
What are the key properties of 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole?
2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 564.73 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 10128962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).