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

C18H13F3N4O2S — CID 58397678

IUPACmethyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O2S/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(18(19,20)21)8-14(11)28-17/h3-8H,1-2H3,(H,22,23,24)
InChIKeyOLWSRCPNCCQRKC-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.73
Rot. Bonds3

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

methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397678) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397678
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Namemethyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O2S/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(18(19,20)21)8-14(11)28-17/h3-8H,1-2H3,(H,22,23,24)
InChIKeyOLWSRCPNCCQRKC-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397678) is methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.
What is the InChIKey of methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is OLWSRCPNCCQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(18(19,20)21)8-14(11)28-17/h3-8H,1-2H3,(H,22,23,24).
What are the key properties of methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).