1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde

C18H13F3N4O2S — CID 138625427

IUPAC1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C=O)ccc21
InChIInChI=1S/C18H13F3N4O2S/c1-2-25-14-6-3-10(9-26)7-13(14)22-16(25)24-17-23-12-5-4-11(8-15(12)28-17)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24)
InChIKeyAJRUIHGOLRDPER-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.12
Rot. Bonds5

About 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde

1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde (PubChem CID 138625427) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde
PubChem CID138625427
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C=O)ccc21
InChIInChI=1S/C18H13F3N4O2S/c1-2-25-14-6-3-10(9-26)7-13(14)22-16(25)24-17-23-12-5-4-11(8-15(12)28-17)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24)
InChIKeyAJRUIHGOLRDPER-UHFFFAOYSA-N
XLogP5.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyldecan-1-amine
CID 159190658
1-(2-fluoroethyl)-N-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 77106446
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
N-(6-fluoro-1-methylbenzimidazol-2-yl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 141303041
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397457
1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397807
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde?
The IUPAC name of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde (CID 138625427) is 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde?
The canonical SMILES for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde is CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C=O)ccc21.
What is the InChIKey of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde?
The InChIKey is AJRUIHGOLRDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-2-25-14-6-3-10(9-26)7-13(14)22-16(25)24-17-23-12-5-4-11(8-15(12)28-17)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24).
What are the key properties of 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde?
1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde has a molecular weight of 406.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 138625427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).