2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole

C43H29N9S — CID 141175827

IUPAC2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1ncc[nH]1)(c1nc3ccccc3s1)C(c1ccc3ccccc3n1)(c1cccc3n[nH]nc13)N2c1nccc2ccccc12
InChIInChI=1S/C43H29N9S/c1-4-13-30-27(10-1)22-23-44-39(30)52-35-18-7-3-12-29(35)26-42(40-45-24-25-46-40,41-48-33-16-6-8-19-36(33)53-41)43(52,31-14-9-17-34-38(31)50-51-49-34)37-21-20-28-11-2-5-15-32(28)47-37/h1-25H,26H2,(H,45,46)(H,49,50,51)
InChIKeyCNLNYLDSEOBJGD-UHFFFAOYSA-N
MW703.84 g/mol
LogP9.01
Rot. Bonds5

About 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole

2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole (PubChem CID 141175827) has the molecular formula C43H29N9S and a molecular weight of 703.84 g/mol. Its IUPAC name is 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole
PubChem CID141175827
Molecular FormulaC43H29N9S
Molecular Weight703.84 g/mol
Exact Mass703.23
IUPAC Name2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1ncc[nH]1)(c1nc3ccccc3s1)C(c1ccc3ccccc3n1)(c1cccc3n[nH]nc13)N2c1nccc2ccccc12
InChIInChI=1S/C43H29N9S/c1-4-13-30-27(10-1)22-23-44-39(30)52-35-18-7-3-12-29(35)26-42(40-45-24-25-46-40,41-48-33-16-6-8-19-36(33)53-41)43(52,31-14-9-17-34-38(31)50-51-49-34)37-21-20-28-11-2-5-15-32(28)47-37/h1-25H,26H2,(H,45,46)(H,49,50,51)
InChIKeyCNLNYLDSEOBJGD-UHFFFAOYSA-N
XLogP9.01
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134474243
US9556187, Example 232
CID 136214313
[4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 146424365
2-(4-Benzothiazolyl)phenylimidazo[4,5-f]1,10-phenanthroline
CID 129844275
10-[3-(3-Quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine
CID 21356935
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 21985032
2-(2-quinolin-3-yl-1H-benzimidazol-4-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 25050763
2-(2-quinoxalin-2-yl-1H-benzimidazol-4-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 25050936
2-[4-(1H-benzimidazol-2-yl)quinolin-3-yl]-1,3-benzothiazole
CID 54397236
2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine
CID 54756346
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
2-[3-(1,10-Phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole
CID 58480109

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole (CID 141175827) is 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole is c1ccc2c(c1)CC(c1ncc[nH]1)(c1nc3ccccc3s1)C(c1ccc3ccccc3n1)(c1cccc3n[nH]nc13)N2c1nccc2ccccc12.
What is the InChIKey of 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole?
The InChIKey is CNLNYLDSEOBJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N9S/c1-4-13-30-27(10-1)22-23-44-39(30)52-35-18-7-3-12-29(35)26-42(40-45-24-25-46-40,41-48-33-16-6-8-19-36(33)53-41)43(52,31-14-9-17-34-38(31)50-51-49-34)37-21-20-28-11-2-5-15-32(28)47-37/h1-25H,26H2,(H,45,46)(H,49,50,51).
What are the key properties of 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole?
2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole has a molecular weight of 703.84 g/mol, XLogP of 9.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-benzotriazol-4-yl)-3-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-2-quinolin-2-yl-4H-quinolin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 141175827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).