2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole

C21H15N3OS — CID 164513125

IUPAC2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1
InChIInChI=1S/C21H15N3OS/c1-25-15-9-6-13(7-10-15)20-22-16-11-8-14(12-18(16)23-20)21-24-17-4-2-3-5-19(17)26-21/h2-12H,1H3,(H,22,23)
InChIKeyAOJISDQKZIAZMT-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.52
Rot. Bonds3

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

2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole (PubChem CID 164513125) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole
PubChem CID164513125
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1
InChIInChI=1S/C21H15N3OS/c1-25-15-9-6-13(7-10-15)20-22-16-11-8-14(12-18(16)23-20)21-24-17-4-2-3-5-19(17)26-21/h2-12H,1H3,(H,22,23)
InChIKeyAOJISDQKZIAZMT-UHFFFAOYSA-N
XLogP5.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine
CID 10069392
2-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazole
CID 17325420
4-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24789400
2-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine
CID 44329362
N-[(4-methoxyphenyl)methyl]-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524525
1-(4-methoxyphenyl)-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524531
N-[(4-methoxyphenyl)methyl]-1-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524541
1-(2-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525380
1-(2-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525381
1-(4-methoxyphenyl)-3-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525422
1-(4-methoxyphenyl)-3-[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]urea
CID 44525423
2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 9955210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole (CID 164513125) is 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole is COc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole?
The InChIKey is AOJISDQKZIAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-25-15-9-6-13(7-10-15)20-22-16-11-8-14(12-18(16)23-20)21-24-17-4-2-3-5-19(17)26-21/h2-12H,1H3,(H,22,23).
What are the key properties of 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole?
2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole has a molecular weight of 357.44 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 164513125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).