bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

C43H36N10O6S2 — CID 159948319

IUPACbis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C)ccc21.COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccccc21.O=C=O.O=C=O
InChIInChI=1S/C21H19N5OS.C20H17N5OS.2CO2/c1-13-3-5-18-15(9-13)25-21(26(18)7-8-27-2)17-11-22-20(24-17)14-4-6-19-16(10-14)23-12-28-19;1-26-9-8-25-17-5-3-2-4-14(17)24-20(25)16-11-21-19(23-16)13-6-7-18-15(10-13)22-12-27-18;2*2-1-3/h3-6,9-12H,7-8H2,1-2H3,(H,22,24);2-7,10-12H,8-9H2,1H3,(H,21,23);;
InChIKeyOBTVOCLMEYWHFE-UHFFFAOYSA-N
MW852.96 g/mol
LogP7.84
Rot. Bonds10

About bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (PubChem CID 159948319) has the molecular formula C43H36N10O6S2 and a molecular weight of 852.96 g/mol. Its IUPAC name is bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Namebis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
PubChem CID159948319
Molecular FormulaC43H36N10O6S2
Molecular Weight852.96 g/mol
Exact Mass852.23
IUPAC Namebis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C)ccc21.COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccccc21.O=C=O.O=C=O
InChIInChI=1S/C21H19N5OS.C20H17N5OS.2CO2/c1-13-3-5-18-15(9-13)25-21(26(18)7-8-27-2)17-11-22-20(24-17)14-4-6-19-16(10-14)23-12-28-19;1-26-9-8-25-17-5-3-2-4-14(17)24-20(25)16-11-21-19(23-16)13-6-7-18-15(10-13)22-12-27-18;2*2-1-3/h3-6,9-12H,7-8H2,1-2H3,(H,22,24);2-7,10-12H,8-9H2,1H3,(H,21,23);;
InChIKeyOBTVOCLMEYWHFE-UHFFFAOYSA-N
XLogP7.84
TPSA205.52 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.96
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride
CID 67450265
5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
CID 53476456
2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole
CID 123399119
2-chloro-5-[5-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]phenol
CID 53475690
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
4-[1-(2-methoxyethyl)benzimidazol-2-yl]-2-methylphenol
CID 136751423
2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]-N-methyl-1-propylbenzimidazole-5-carboxamide
CID 53477263
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
CID 17000296
2-amino-4-[1-(2-methoxyethyl)benzimidazol-2-yl]phenol
CID 136872120
1-[2-(3-methylphenoxy)ethyl]-2-thiophen-2-ylbenzimidazole
CID 17000282
2-(4-methoxyphenyl)-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 17001320
2-(2,4-dimethylphenyl)-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 16987578

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (CID 159948319) is bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C)ccc21.COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccccc21.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The InChIKey is OBTVOCLMEYWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS.C20H17N5OS.2CO2/c1-13-3-5-18-15(9-13)25-21(26(18)7-8-27-2)17-11-22-20(24-17)14-4-6-19-16(10-14)23-12-28-19;1-26-9-8-25-17-5-3-2-4-14(17)24-20(25)16-11-21-19(23-16)13-6-7-18-15(10-13)22-12-27-18;2*2-1-3/h3-6,9-12H,7-8H2,1-2H3,(H,22,24);2-7,10-12H,8-9H2,1H3,(H,21,23);;.
What are the key properties of bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole has a molecular weight of 852.96 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);5-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole;5-[5-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 159948319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).