methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C25H22N4O5S — CID 10505218

IUPACmethyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1
InChIInChI=1S/C25H22N4O5S/c1-3-33-25-26-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-34-35(31)28-23/h4-14H,3,15H2,1-2H3,(H,27,28)
InChIKeyHWXFEIHVCBECJM-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 10505218) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID10505218
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Namemethyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1
InChIInChI=1S/C25H22N4O5S/c1-3-33-25-26-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-34-35(31)28-23/h4-14H,3,15H2,1-2H3,(H,27,28)
InChIKeyHWXFEIHVCBECJM-UHFFFAOYSA-N
XLogP3.80
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 10505218) is methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1.
What is the InChIKey of methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is HWXFEIHVCBECJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-3-33-25-26-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-34-35(31)28-23/h4-14H,3,15H2,1-2H3,(H,27,28).
What are the key properties of methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 10505218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).