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

C19H15F3N4O2S — CID 86656864

IUPACmethyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H15F3N4O2S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(19(20,21)22)9-15(12)29-18/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyDJCYTTIGNBOAEE-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.21
Rot. Bonds4

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

methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 86656864) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID86656864
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Namemethyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H15F3N4O2S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(19(20,21)22)9-15(12)29-18/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyDJCYTTIGNBOAEE-UHFFFAOYSA-N
XLogP5.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 86656864) is methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is CCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is DJCYTTIGNBOAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(19(20,21)22)9-15(12)29-18/h4-9H,3H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 86656864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).