6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C21H20F3N5O3S — CID 58397443

IUPAC6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCCN(CC)c1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H20F3N5O3S/c1-4-29(5-2)15-10-16-14(9-12(15)18(30)31)25-19(28(16)3)27-20-26-13-7-6-11(8-17(13)33-20)32-21(22,23)24/h6-10H,4-5H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyQTWMNRMZAJGZJG-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.37
Rot. Bonds7

About 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 58397443) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID58397443
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCCN(CC)c1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H20F3N5O3S/c1-4-29(5-2)15-10-16-14(9-12(15)18(30)31)25-19(28(16)3)27-20-26-13-7-6-11(8-17(13)33-20)32-21(22,23)24/h6-10H,4-5H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyQTWMNRMZAJGZJG-UHFFFAOYSA-N
XLogP5.37
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 58397443) is 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CCN(CC)c1cc2c(cc1C(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is QTWMNRMZAJGZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-4-29(5-2)15-10-16-14(9-12(15)18(30)31)25-19(28(16)3)27-20-26-13-7-6-11(8-17(13)33-20)32-21(22,23)24/h6-10H,4-5H2,1-3H3,(H,30,31)(H,25,26,27).
What are the key properties of 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?
6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58397443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).