4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole

C37H22N8S2 — CID 141312756

IUPAC4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C37H22N8S2/c1-3-11-25-20(8-1)18-28(40-25)31-24(36-38-16-17-39-36)19-23(21-10-7-15-30-34(21)44-45-47-30)32(37-41-27-13-5-6-14-29(27)46-37)33(31)35-22-9-2-4-12-26(22)42-43-35/h1-19,40H,(H,38,39)(H,42,43)
InChIKeyGSQJQMCQOGFNRJ-UHFFFAOYSA-N
MW642.77 g/mol
LogP9.72
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole

4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole (PubChem CID 141312756) has the molecular formula C37H22N8S2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole
PubChem CID141312756
Molecular FormulaC37H22N8S2
Molecular Weight642.77 g/mol
Exact Mass642.14
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C37H22N8S2/c1-3-11-25-20(8-1)18-28(40-25)31-24(36-38-16-17-39-36)19-23(21-10-7-15-30-34(21)44-45-47-30)32(37-41-27-13-5-6-14-29(27)46-37)33(31)35-22-9-2-4-12-26(22)42-43-35/h1-19,40H,(H,38,39)(H,42,43)
InChIKeyGSQJQMCQOGFNRJ-UHFFFAOYSA-N
XLogP9.72
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole (CID 141312756) is 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole is c1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(-c4cccc5snnc45)c(-c4nc5ccccc5s4)c3-c3n[nH]c4ccccc34)cc2c1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The InChIKey is GSQJQMCQOGFNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N8S2/c1-3-11-25-20(8-1)18-28(40-25)31-24(36-38-16-17-39-36)19-23(21-10-7-15-30-34(21)44-45-47-30)32(37-41-27-13-5-6-14-29(27)46-37)33(31)35-22-9-2-4-12-26(22)42-43-35/h1-19,40H,(H,38,39)(H,42,43).
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole?
4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole has a molecular weight of 642.77 g/mol, XLogP of 9.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)phenyl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141312756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).