6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

C32H28N4S — CID 10413658

IUPAC6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1c(CCc2ccc3nc(N)sc3c2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28N4S/c1-23-28(19-17-24-18-20-29-30(21-24)37-31(33)35-29)34-22-36(23)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,18,20-22H,17,19H2,1H3,(H2,33,35)
InChIKeyLYJYVQWUWGQNPU-UHFFFAOYSA-N
MW500.67 g/mol
LogP7.01
Rot. Bonds7

About 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine

6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 10413658) has the molecular formula C32H28N4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID10413658
Molecular FormulaC32H28N4S
Molecular Weight500.67 g/mol
Exact Mass500.20
IUPAC Name6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESCc1c(CCc2ccc3nc(N)sc3c2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28N4S/c1-23-28(19-17-24-18-20-29-30(21-24)37-31(33)35-29)34-22-36(23)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,18,20-22H,17,19H2,1H3,(H2,33,35)
InChIKeyLYJYVQWUWGQNPU-UHFFFAOYSA-N
XLogP7.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine 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

Talarozole
CID 9799888
5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
(R)-Talarozole
CID 44421596
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
N,N'-bis(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441062
N,N'-dimethyl-N,N'-bis(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441078
2-(4-Methylphenyl)imidazo[2,1-b][1,3]benzothiazole
CID 2760645
N-[4-[2-(dimethylamino)-1-(1,2,4-triazol-1-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
CID 9821132
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
2-(4-Pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazole
CID 11509560

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine (CID 10413658) is 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is Cc1c(CCc2ccc3nc(N)sc3c2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is LYJYVQWUWGQNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4S/c1-23-28(19-17-24-18-20-29-30(21-24)37-31(33)35-29)34-22-36(23)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,18,20-22H,17,19H2,1H3,(H2,33,35).
What are the key properties of 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine?
6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 500.67 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methyl-1-tritylimidazol-4-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 10413658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).