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

C19H15F3N4O4S — CID 58397693

IUPACmethyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1OC
InChIInChI=1S/C19H15F3N4O4S/c1-26-13-8-14(28-2)10(16(27)29-3)7-12(13)23-17(26)25-18-24-11-5-4-9(6-15(11)31-18)30-19(20,21)22/h4-8H,1-3H3,(H,23,24,25)
InChIKeyZPMQCIZPGYDPBG-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.62
Rot. Bonds5

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

methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397693) has the molecular formula C19H15F3N4O4S and a molecular weight of 452.41 g/mol. Its IUPAC name is methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397693
Molecular FormulaC19H15F3N4O4S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Namemethyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1OC
InChIInChI=1S/C19H15F3N4O4S/c1-26-13-8-14(28-2)10(16(27)29-3)7-12(13)23-17(26)25-18-24-11-5-4-9(6-15(11)31-18)30-19(20,21)22/h4-8H,1-3H3,(H,23,24,25)
InChIKeyZPMQCIZPGYDPBG-UHFFFAOYSA-N
XLogP4.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397693) is methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1OC.
What is the InChIKey of methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is ZPMQCIZPGYDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4S/c1-26-13-8-14(28-2)10(16(27)29-3)7-12(13)23-17(26)25-18-24-11-5-4-9(6-15(11)31-18)30-19(20,21)22/h4-8H,1-3H3,(H,23,24,25).
What are the key properties of methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 452.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).