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

C27H26N4O4S — CID 10744044

IUPACmethyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1
InChIInChI=1S/C27H26N4O4S/c1-3-4-12-24-28-23-11-7-10-22(27(32)34-2)25(23)31(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-35-36(33)30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30)
InChIKeyJDHUTBHQNKEAIE-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.74
Rot. Bonds8

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

methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 10744044) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID10744044
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Namemethyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1
InChIInChI=1S/C27H26N4O4S/c1-3-4-12-24-28-23-11-7-10-22(27(32)34-2)25(23)31(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-35-36(33)30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30)
InChIKeyJDHUTBHQNKEAIE-UHFFFAOYSA-N
XLogP4.74
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-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-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 10744044) is methyl 2-butyl-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-butyl-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-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=NS(=O)ON2)cc1.
What is the InChIKey of methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is JDHUTBHQNKEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-4-12-24-28-23-11-7-10-22(27(32)34-2)25(23)31(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-35-36(33)30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[[4-[2-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 10744044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).