5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

C27H23N5O3S2 — CID 53476456

IUPAC5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(S(=O)(=O)Cc3ccccc3)cccc21
InChIInChI=1S/C27H23N5O3S2/c1-35-13-12-32-22-8-5-9-24(37(33,34)16-18-6-3-2-4-7-18)25(22)31-27(32)21-15-28-26(30-21)19-10-11-23-20(14-19)29-17-36-23/h2-11,14-15,17H,12-13,16H2,1H3,(H,28,30)
InChIKeyAEIFRZWHLYOBMJ-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.32
Rot. Bonds8

About 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (PubChem CID 53476456) has the molecular formula C27H23N5O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
PubChem CID53476456
Molecular FormulaC27H23N5O3S2
Molecular Weight529.65 g/mol
Exact Mass529.12
IUPAC Name5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(S(=O)(=O)Cc3ccccc3)cccc21
InChIInChI=1S/C27H23N5O3S2/c1-35-13-12-32-22-8-5-9-24(37(33,34)16-18-6-3-2-4-7-18)25(22)31-27(32)21-15-28-26(30-21)19-10-11-23-20(14-19)29-17-36-23/h2-11,14-15,17H,12-13,16H2,1H3,(H,28,30)
InChIKeyAEIFRZWHLYOBMJ-UHFFFAOYSA-N
XLogP5.32
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carbonitrile;hydrochloride
CID 67450265
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
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole
CID 62388285
N-[(3-bromophenyl)methyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-amine
CID 5042199
[3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]methanamine;hydrochloride
CID 70196692
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
CID 16548940
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
5-(4-fluorophenyl)-1-(2-methoxyethyl)-N-[(3-phenylmethoxyphenyl)methyl]imidazol-2-amine
CID 4539990
N-[[2-benzylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42824361

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (CID 53476456) is 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(S(=O)(=O)Cc3ccccc3)cccc21.
What is the InChIKey of 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The InChIKey is AEIFRZWHLYOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S2/c1-35-13-12-32-22-8-5-9-24(37(33,34)16-18-6-3-2-4-7-18)25(22)31-27(32)21-15-28-26(30-21)19-10-11-23-20(14-19)29-17-36-23/h2-11,14-15,17H,12-13,16H2,1H3,(H,28,30).
What are the key properties of 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole has a molecular weight of 529.65 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-benzylsulfonyl-1-(2-methoxyethyl)benzimidazol-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 53476456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).