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

C18H12F4N4O3S — CID 58397640

IUPACmethyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
InChIInChI=1S/C18H12F4N4O3S/c1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)30-17)29-18(20,21)22/h3-7H,1-2H3,(H,23,24,25)
InChIKeyLRSRQJVNSAQOKW-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.75
Rot. Bonds4

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

methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 58397640) has the molecular formula C18H12F4N4O3S and a molecular weight of 440.38 g/mol. Its IUPAC name is methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
PubChem CID58397640
Molecular FormulaC18H12F4N4O3S
Molecular Weight440.38 g/mol
Exact Mass440.06
IUPAC Namemethyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
InChIInChI=1S/C18H12F4N4O3S/c1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)30-17)29-18(20,21)22/h3-7H,1-2H3,(H,23,24,25)
InChIKeyLRSRQJVNSAQOKW-UHFFFAOYSA-N
XLogP4.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate (CID 58397640) is methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is COC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F.
What is the InChIKey of methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
The InChIKey is LRSRQJVNSAQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O3S/c1-26-13-7-10(19)9(15(27)28-2)6-12(13)23-16(26)25-17-24-11-4-3-8(5-14(11)30-17)29-18(20,21)22/h3-7H,1-2H3,(H,23,24,25).
What are the key properties of methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate?
methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58397640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).