[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate

C16H13N3O4S — CID 141280552

IUPAC[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
SMILESCc1nc2ccc(-c3nc4ccccc4o3)cc2n1OS(C)(=O)=O
InChIInChI=1S/C16H13N3O4S/c1-10-17-12-8-7-11(9-14(12)19(10)23-24(2,20)21)16-18-13-5-3-4-6-15(13)22-16/h3-9H,1-2H3
InChIKeyAEXNYEVJXHCESP-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.54
Rot. Bonds3

About [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate

[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate (PubChem CID 141280552) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate.

Molecular Properties

Compound Name[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
PubChem CID141280552
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
SMILESCc1nc2ccc(-c3nc4ccccc4o3)cc2n1OS(C)(=O)=O
InChIInChI=1S/C16H13N3O4S/c1-10-17-12-8-7-11(9-14(12)19(10)23-24(2,20)21)16-18-13-5-3-4-6-15(13)22-16/h3-9H,1-2H3
InChIKeyAEXNYEVJXHCESP-UHFFFAOYSA-N
XLogP2.54
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]acetic acid
CID 67498083
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 157169382
[1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]-2-phenylethyl] acetate
CID 67497548
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[1-(cyclopropylmethyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
CID 67498092
1-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]propan-2-ol
CID 67497945
2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 67498868
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate?
The IUPAC name of [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate (CID 141280552) is [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate.
What is the SMILES notation for [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate?
The canonical SMILES for [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate is Cc1nc2ccc(-c3nc4ccccc4o3)cc2n1OS(C)(=O)=O.
What is the InChIKey of [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate?
The InChIKey is AEXNYEVJXHCESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-17-12-8-7-11(9-14(12)19(10)23-24(2,20)21)16-18-13-5-3-4-6-15(13)22-16/h3-9H,1-2H3.
What are the key properties of [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate?
[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate has a molecular weight of 343.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate is sourced from PubChem (CID 141280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).