2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole

C45H28N6S — CID 58479995

IUPAC2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C45H28N6S/c1-3-12-29(13-4-1)43-49-50-44(51(43)36-17-5-2-6-18-36)32-15-9-14-30(24-32)33-25-34(27-35(26-33)45-48-39-20-7-8-21-40(39)52-45)38-28-31-16-10-22-46-41(31)42-37(38)19-11-23-47-42/h1-28H
InChIKeyFOKWPLAELQIXMM-UHFFFAOYSA-N
MW684.83 g/mol
LogP11.31
Rot. Bonds6

About 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole

2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 58479995) has the molecular formula C45H28N6S and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
PubChem CID58479995
Molecular FormulaC45H28N6S
Molecular Weight684.83 g/mol
Exact Mass684.21
IUPAC Name2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C45H28N6S/c1-3-12-29(13-4-1)43-49-50-44(51(43)36-17-5-2-6-18-36)32-15-9-14-30(24-32)33-25-34(27-35(26-33)45-48-39-20-7-8-21-40(39)52-45)38-28-31-16-10-22-46-41(31)42-37(38)19-11-23-47-42/h1-28H
InChIKeyFOKWPLAELQIXMM-UHFFFAOYSA-N
XLogP11.31
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
6-{(4-Benzothiazol-2-yl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-quinoline
CID 647101
2-[4-[(1-Cyclopentyl-5-tetrazolyl)-(6-quinolinyl)methyl]-1-piperazinyl]-1,3-benzothiazole
CID 649217
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546535
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546537
3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole (CID 58479995) is 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is FOKWPLAELQIXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6S/c1-3-12-29(13-4-1)43-49-50-44(51(43)36-17-5-2-6-18-36)32-15-9-14-30(24-32)33-25-34(27-35(26-33)45-48-39-20-7-8-21-40(39)52-45)38-28-31-16-10-22-46-41(31)42-37(38)19-11-23-47-42/h1-28H.
What are the key properties of 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole?
2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 684.83 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58479995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).