2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol

C37H27FN2OS — CID 177110748

IUPAC2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(F)cc6cccnc56)c4)cccc3s2)c1
InChIInChI=1S/C37H27FN2OS/c1-37(2,26-12-4-3-5-13-26)27-16-17-32(41)31(21-27)36-40-35-29(14-7-15-33(35)42-36)23-9-6-10-24(19-23)30-22-28(38)20-25-11-8-18-39-34(25)30/h3-22,41H,1-2H3
InChIKeyHWGKMVRDAMAYCC-UHFFFAOYSA-N
MW566.70 g/mol
LogP10.02
Rot. Bonds5

About 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol

2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol (PubChem CID 177110748) has the molecular formula C37H27FN2OS and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol
PubChem CID177110748
Molecular FormulaC37H27FN2OS
Molecular Weight566.70 g/mol
Exact Mass566.18
IUPAC Name2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(F)cc6cccnc56)c4)cccc3s2)c1
InChIInChI=1S/C37H27FN2OS/c1-37(2,26-12-4-3-5-13-26)27-16-17-32(41)31(21-27)36-40-35-29(14-7-15-33(35)42-36)23-9-6-10-24(19-23)30-22-28(38)20-25-11-8-18-39-34(25)30/h3-22,41H,1-2H3
InChIKeyHWGKMVRDAMAYCC-UHFFFAOYSA-N
XLogP10.02
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol with MolForge

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Related Compounds

3-[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol
CID 90094594
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol
CID 90094633
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)pyridin-3-yl]amino]methyl]-2-(trifluoromethyl)phenol
CID 90094799
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenol
CID 90094856
4-[[[3-(1,3-Benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-ylidene]amino]methyl]-2-methylphenol
CID 123207334
4-[[[5-(1,3-Benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-ethylphenol
CID 123917650
2-Butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol
CID 138712051
2-[[2-[6-(4-Fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712151
2-Tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
CID 138712287
2-[[2-(6-Butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
CID 138712342
2-[2-[(5-Fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol
CID 138712477
2,4-Ditert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol
CID 141679458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol (CID 177110748) is 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cc(F)cc6cccnc56)c4)cccc3s2)c1.
What is the InChIKey of 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is HWGKMVRDAMAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FN2OS/c1-37(2,26-12-4-3-5-13-26)27-16-17-32(41)31(21-27)36-40-35-29(14-7-15-33(35)42-36)23-9-6-10-24(19-23)30-22-28(38)20-25-11-8-18-39-34(25)30/h3-22,41H,1-2H3.
What are the key properties of 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol?
2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 566.70 g/mol, XLogP of 10.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-fluoroquinolin-8-yl)phenyl]-1,3-benzothiazol-2-yl]-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 177110748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).