methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate

C21H17F3N4O4S — CID 58397418

IUPACmethyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H17F3N4O4S/c1-28-15-6-3-11(16(29)7-8-18(30)31-2)9-14(15)25-19(28)27-20-26-13-5-4-12(10-17(13)33-20)32-21(22,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyITULFHCXWJWRGJ-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.96
Rot. Bonds7

About methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate

methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate (PubChem CID 58397418) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate
PubChem CID58397418
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Namemethyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H17F3N4O4S/c1-28-15-6-3-11(16(29)7-8-18(30)31-2)9-14(15)25-19(28)27-20-26-13-5-4-12(10-17(13)33-20)32-21(22,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27)
InChIKeyITULFHCXWJWRGJ-UHFFFAOYSA-N
XLogP4.96
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate (CID 58397418) is methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate?
The InChIKey is ITULFHCXWJWRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-28-15-6-3-11(16(29)7-8-18(30)31-2)9-14(15)25-19(28)27-20-26-13-5-4-12(10-17(13)33-20)32-21(22,23)24/h3-6,9-10H,7-8H2,1-2H3,(H,25,26,27).
What are the key properties of methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate?
methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate has a molecular weight of 478.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate is sourced from PubChem (CID 58397418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).