2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol

C34H27N3OS — CID 140902900

IUPAC2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(N(c4ccccc4)c4nccc5c4CCCC5)c3)cccc2s1
InChIInChI=1S/C34H27N3OS/c38-30-18-7-6-16-29(30)34-36-32-27(17-9-19-31(32)39-34)24-11-8-14-26(22-24)37(25-12-2-1-3-13-25)33-28-15-5-4-10-23(28)20-21-35-33/h1-3,6-9,11-14,16-22,38H,4-5,10,15H2
InChIKeyGVDYEMUFTLDSQZ-UHFFFAOYSA-N
MW525.68 g/mol
LogP9.08
Rot. Bonds5

About 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol

2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140902900) has the molecular formula C34H27N3OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140902900
Molecular FormulaC34H27N3OS
Molecular Weight525.68 g/mol
Exact Mass525.19
IUPAC Name2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(-c3cccc(N(c4ccccc4)c4nccc5c4CCCC5)c3)cccc2s1
InChIInChI=1S/C34H27N3OS/c38-30-18-7-6-16-29(30)34-36-32-27(17-9-19-31(32)39-34)24-11-8-14-26(22-24)37(25-12-2-1-3-13-25)33-28-15-5-4-10-23(28)20-21-35-33/h1-3,6-9,11-14,16-22,38H,4-5,10,15H2
InChIKeyGVDYEMUFTLDSQZ-UHFFFAOYSA-N
XLogP9.08
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol with MolForge

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Related Compounds

2-[4-[3-[(9,9-dimethylfluoren-4-yl)-pyridin-2-ylamino]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140902821
4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol
CID 140906031
2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
CID 140906034
1-(8-phenyldibenzothiophen-4-yl)-5,6,7,8-tetrahydroisoquinoline
CID 166574367
2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164743000
2-[4-[3-[5-(2-phenylpropan-2-yl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742445
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol
CID 130320638
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-8-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 146964994
N-phenyl-3-pyrimidin-2-yl-N-(3-pyrimidin-2-ylphenyl)aniline
CID 157447989
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol (CID 140902900) is 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2c(-c3cccc(N(c4ccccc4)c4nccc5c4CCCC5)c3)cccc2s1.
What is the InChIKey of 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is GVDYEMUFTLDSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3OS/c38-30-18-7-6-16-29(30)34-36-32-27(17-9-19-31(32)39-34)24-11-8-14-26(22-24)37(25-12-2-1-3-13-25)33-28-15-5-4-10-23(28)20-21-35-33/h1-3,6-9,11-14,16-22,38H,4-5,10,15H2.
What are the key properties of 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol?
2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 525.68 g/mol, XLogP of 9.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[N-(5,6,7,8-tetrahydroisoquinolin-1-yl)anilino]phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140902900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).