methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

C21H19F3N4O3S — CID 58397806

IUPACmethyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H19F3N4O3S/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27)
InChIKeyUKYVWWVSIMLXKW-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.73
Rot. Bonds6

About methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate

methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397806) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397806
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Namemethyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C
InChIInChI=1S/C21H19F3N4O3S/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27)
InChIKeyUKYVWWVSIMLXKW-UHFFFAOYSA-N
XLogP5.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397806) is methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is UKYVWWVSIMLXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-11(2)10-28-16-7-4-12(18(29)30-3)8-15(16)25-19(28)27-20-26-14-6-5-13(9-17(14)32-20)31-21(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).