4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole

C36H20N8S3 — CID 141275783

IUPAC4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1ccc2sc(-c3c(-c4ncc[nH]4)cc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3cccc4snnc34)cc2c1
InChIInChI=1S/C36H20N8S3/c1-3-12-26-19(7-1)17-29(45-26)30-23(35-37-15-16-38-35)18-22(20-8-5-11-25-33(20)41-43-40-25)32(36-39-24-10-2-4-13-27(24)46-36)31(30)21-9-6-14-28-34(21)42-44-47-28/h1-18H,(H,37,38)(H,40,41,43)
InChIKeyCYEFNBHHMGVQBD-UHFFFAOYSA-N
MW660.81 g/mol
LogP9.85
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole

4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole (PubChem CID 141275783) has the molecular formula C36H20N8S3 and a molecular weight of 660.81 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole
PubChem CID141275783
Molecular FormulaC36H20N8S3
Molecular Weight660.81 g/mol
Exact Mass660.10
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1ccc2sc(-c3c(-c4ncc[nH]4)cc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3cccc4snnc34)cc2c1
InChIInChI=1S/C36H20N8S3/c1-3-12-26-19(7-1)17-29(45-26)30-23(35-37-15-16-38-35)18-22(20-8-5-11-25-33(20)41-43-40-25)32(36-39-24-10-2-4-13-27(24)46-36)31(30)21-9-6-14-28-34(21)42-44-47-28/h1-18H,(H,37,38)(H,40,41,43)
InChIKeyCYEFNBHHMGVQBD-UHFFFAOYSA-N
XLogP9.85
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole with MolForge

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Related Compounds

5-(1H-imidazol-2-yl)-4-[9-[8-[8-[5-(1H-imidazol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-b]indol-9-yl]dibenzothiophen-2-yl]pyrido[2,3-b]indol-8-yl]-1,3-thiazole
CID 57958352
2-[(2S)-pyrrolidin-2-yl]-7-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3H-benzo[e]benzimidazole
CID 89641141
5,10-bis(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,3]thiazole
CID 89945556
2-propan-2-yl-6-[2-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3H-phenanthro[9,10-d]imidazole
CID 89945717
2-propan-2-yl-6-[6-(2-propan-2-yl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
CID 89945794
6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole
CID 91013380
11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 117963123
2-methyl-6-[2-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-6-yl]-3H-phenanthro[9,10-d]imidazole
CID 118568592
2-methyl-6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-3H-phenanthro[9,10-d]imidazole
CID 118569383
6-[6-(2-methyl-1H-imidazol-5-yl)-1-benzothiophen-2-yl]-2-propan-2-yl-3H-phenanthro[9,10-d]imidazole
CID 134270662
5-(1H-imidazol-4-yl)-4-[9-[8-[8-[5-(1H-imidazol-4-yl)-1,3-thiazol-4-yl]pyrido[2,3-b]indol-9-yl]dibenzothiophen-2-yl]pyrido[2,3-b]indol-8-yl]-1,3-thiazole
CID 137161088
2-[4-[2-[4-(1H-benzimidazol-2-yl)phenyl]-5-[4-[2-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,3-benzothiazole
CID 140041070

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole (CID 141275783) is 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole is c1ccc2sc(-c3c(-c4ncc[nH]4)cc(-c4cccc5[nH]nnc45)c(-c4nc5ccccc5s4)c3-c3cccc4snnc34)cc2c1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The InChIKey is CYEFNBHHMGVQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N8S3/c1-3-12-26-19(7-1)17-29(45-26)30-23(35-37-15-16-38-35)18-22(20-8-5-11-25-33(20)41-43-40-25)32(36-39-24-10-2-4-13-27(24)46-36)31(30)21-9-6-14-28-34(21)42-44-47-28/h1-18H,(H,37,38)(H,40,41,43).
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole?
4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole has a molecular weight of 660.81 g/mol, XLogP of 9.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)-5-(1H-imidazol-2-yl)phenyl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141275783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).