2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride

C21H17ClN6OS — CID 67450265

IUPAC2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C#N)cc21.Cl
InChIInChI=1S/C21H16N6OS.ClH/c1-28-7-6-27-18-8-13(10-22)2-4-15(18)26-21(27)17-11-23-20(25-17)14-3-5-19-16(9-14)24-12-29-19;/h2-5,8-9,11-12H,6-7H2,1H3,(H,23,25);1H
InChIKeyOIOFHKVPMSMEIP-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.64
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride

2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride (PubChem CID 67450265) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride
PubChem CID67450265
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C#N)cc21.Cl
InChIInChI=1S/C21H16N6OS.ClH/c1-28-7-6-27-18-8-13(10-22)2-4-15(18)26-21(27)17-11-23-20(25-17)14-3-5-19-16(9-14)24-12-29-19;/h2-5,8-9,11-12H,6-7H2,1H3,(H,23,25);1H
InChIKeyOIOFHKVPMSMEIP-UHFFFAOYSA-N
XLogP4.64
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-6-isocyano-1-(2-methoxyethyl)benzimidazole
CID 123399119
5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
CID 53476456
2-chloro-5-[5-[1-(2-methoxyethyl)-6-methylbenzimidazol-2-yl]-1H-imidazol-2-yl]phenol
CID 53475690
1,3-benzothiazole-5-carbonitrile
CID 10702104
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
2-(4-fluorophenyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712543
5-(1-methylindazol-5-yl)-1,3-benzothiazole
CID 59283010
2-(5-bromo-3-pyridinyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712509
2-(5-iodothiophen-3-yl)-3-methylbenzimidazole-5-carbonitrile
CID 113444304
2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]-N-methyl-1-propylbenzimidazole-5-carboxamide
CID 53477263
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride?
The IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride (CID 67450265) is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C#N)cc21.Cl.
What is the InChIKey of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride?
The InChIKey is OIOFHKVPMSMEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS.ClH/c1-28-7-6-27-18-8-13(10-22)2-4-15(18)26-21(27)17-11-23-20(25-17)14-3-5-19-16(9-14)24-12-29-19;/h2-5,8-9,11-12H,6-7H2,1H3,(H,23,25);1H.
What are the key properties of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride?
2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride has a molecular weight of 436.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 67450265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).