2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

C38H28N2OS — CID 164743000

IUPAC2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(c1ccccc1)c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4sc(-c5ccccc5O)nc34)c2)c1
InChIInChI=1S/C38H28N2OS/c1-25(26-11-4-2-5-12-26)28-19-20-39-34(24-28)31-22-29(27-13-6-3-7-14-27)21-30(23-31)32-16-10-18-36-37(32)40-38(42-36)33-15-8-9-17-35(33)41/h2-25,41H,1H3
InChIKeyIZYKCOLWMBXAGD-UHFFFAOYSA-N
MW560.72 g/mol
LogP10.22
Rot. Bonds6

About 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164743000) has the molecular formula C38H28N2OS and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID164743000
Molecular FormulaC38H28N2OS
Molecular Weight560.72 g/mol
Exact Mass560.19
IUPAC Name2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(c1ccccc1)c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4sc(-c5ccccc5O)nc34)c2)c1
InChIInChI=1S/C38H28N2OS/c1-25(26-11-4-2-5-12-26)28-19-20-39-34(24-28)31-22-29(27-13-6-3-7-14-27)21-30(23-31)32-16-10-18-36-37(32)40-38(42-36)33-15-8-9-17-35(33)41/h2-25,41H,1H3
InChIKeyIZYKCOLWMBXAGD-UHFFFAOYSA-N
XLogP10.22
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol with MolForge

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Related Compounds

2-[6-(1-phenylethyl)-4-(3-pyridin-2-ylphenyl)-1,3-benzothiazol-2-yl]phenol
CID 164743250
2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol
CID 164742318
2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742445
2-[4-[4-(1-phenylethyl)phenyl]-6-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742870
2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140931691
2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 140931917
2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4-(1-phenylethyl)phenol;platinum
CID 164742075
2-[1-phenyl-4-[3-phenyl-5-[5-(1-phenylethyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 164742379
2-[4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3-benzothiazol-2-yl]phenol
CID 138712038
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742974
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (CID 164743000) is 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is CC(c1ccccc1)c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4sc(-c5ccccc5O)nc34)c2)c1.
What is the InChIKey of 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is IZYKCOLWMBXAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2OS/c1-25(26-11-4-2-5-12-26)28-19-20-39-34(24-28)31-22-29(27-13-6-3-7-14-27)21-30(23-31)32-16-10-18-36-37(32)40-38(42-36)33-15-8-9-17-35(33)41/h2-25,41H,1H3.
What are the key properties of 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?
2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 560.72 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164743000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).