2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole

C35H32N2O2S — CID 57091202

IUPAC2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole
SMILESCCCC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C35H32N2O2S/c1-3-22-35(2,27-15-20-30(21-16-27)39-24-34-37-32-10-6-7-11-33(32)40-34)26-13-18-29(19-14-26)38-23-28-17-12-25-8-4-5-9-31(25)36-28/h4-21H,3,22-24H2,1-2H3
InChIKeyWYZMHIRNIFXVER-UHFFFAOYSA-N
MW544.72 g/mol
LogP9.11
Rot. Bonds10

About 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole

2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole (PubChem CID 57091202) has the molecular formula C35H32N2O2S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole
PubChem CID57091202
Molecular FormulaC35H32N2O2S
Molecular Weight544.72 g/mol
Exact Mass544.22
IUPAC Name2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole
SMILESCCCC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C35H32N2O2S/c1-3-22-35(2,27-15-20-30(21-16-27)39-24-34-37-32-10-6-7-11-33(32)40-34)26-13-18-29(19-14-26)38-23-28-17-12-25-8-4-5-9-31(25)36-28/h4-21H,3,22-24H2,1-2H3
InChIKeyWYZMHIRNIFXVER-UHFFFAOYSA-N
XLogP9.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole (CID 57091202) is 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole is CCCC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is WYZMHIRNIFXVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O2S/c1-3-22-35(2,27-15-20-30(21-16-27)39-24-34-37-32-10-6-7-11-33(32)40-34)26-13-18-29(19-14-26)38-23-28-17-12-25-8-4-5-9-31(25)36-28/h4-21H,3,22-24H2,1-2H3.
What are the key properties of 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole?
2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 544.72 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(quinolin-2-ylmethoxy)phenyl]pentan-2-yl]phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 57091202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).