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

C19H16F3N5O2S — CID 87360109

IUPACethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C19H16F3N5O2S/c1-3-28-16(23)10-4-7-14-13(8-10)24-17(27(14)2)26-18-25-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9,23H,3H2,1-2H3,(H,24,25,26)/b23-16-
InChIKeyRNBUWBNZTALVHY-KQWNVCNZSA-N
MW435.43 g/mol
LogP5.19
Rot. Bonds5

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

ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate (PubChem CID 87360109) has the molecular formula C19H16F3N5O2S and a molecular weight of 435.43 g/mol. Its IUPAC name is ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate.

Molecular Properties

Compound Nameethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate
PubChem CID87360109
Molecular FormulaC19H16F3N5O2S
Molecular Weight435.43 g/mol
Exact Mass435.10
IUPAC Nameethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C19H16F3N5O2S/c1-3-28-16(23)10-4-7-14-13(8-10)24-17(27(14)2)26-18-25-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9,23H,3H2,1-2H3,(H,24,25,26)/b23-16-
InChIKeyRNBUWBNZTALVHY-KQWNVCNZSA-N
XLogP5.19
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate?
The IUPAC name of ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate (CID 87360109) is ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate.
What is the SMILES notation for ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate?
The canonical SMILES for ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate is [H]/N=C(\OCC)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate?
The InChIKey is RNBUWBNZTALVHY-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H16F3N5O2S/c1-3-28-16(23)10-4-7-14-13(8-10)24-17(27(14)2)26-18-25-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9,23H,3H2,1-2H3,(H,24,25,26)/b23-16-.
What are the key properties of ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate?
ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate has a molecular weight of 435.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboximidate is sourced from PubChem (CID 87360109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).