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

C19H15F3N4O3S — CID 58397645

IUPACmethyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H15F3N4O3S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyCXPBPRMACUGTLS-UHFFFAOYSA-N
MW436.42 g/mol
LogP5.09
Rot. Bonds5

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

methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397645) has the molecular formula C19H15F3N4O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397645
Molecular FormulaC19H15F3N4O3S
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Namemethyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H15F3N4O3S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)
InChIKeyCXPBPRMACUGTLS-UHFFFAOYSA-N
XLogP5.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397645) is methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is CXPBPRMACUGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S/c1-3-26-14-7-4-10(16(27)28-2)8-13(14)23-17(26)25-18-24-12-6-5-11(9-15(12)30-18)29-19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).