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

C18H13F3N4O2S2 — CID 58397468

IUPACmethyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(SC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O2S2/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)28-17)29-18(19,20)21/h3-8H,1-2H3,(H,22,23,24)
InChIKeyXBUQXJFCYGOEBI-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.33
Rot. Bonds4

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

methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397468) has the molecular formula C18H13F3N4O2S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397468
Molecular FormulaC18H13F3N4O2S2
Molecular Weight438.46 g/mol
Exact Mass438.04
IUPAC Namemethyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(SC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C18H13F3N4O2S2/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)28-17)29-18(19,20)21/h3-8H,1-2H3,(H,22,23,24)
InChIKeyXBUQXJFCYGOEBI-UHFFFAOYSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397468) is methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(SC(F)(F)F)cc3s1)n2C.
What is the InChIKey of methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is XBUQXJFCYGOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S2/c1-25-13-6-3-9(15(26)27-2)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)28-17)29-18(19,20)21/h3-8H,1-2H3,(H,22,23,24).
What are the key properties of methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).