2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

C20H15F5N2O4S — CID 89461839

IUPAC2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cc(C)cc(OC(F)(F)F)c2)sc2cc(F)c(F)cc21
InChIInChI=1S/C20H15F5N2O4S/c1-3-14(18(29)30)27-15-7-12(21)13(22)8-16(15)32-19(27)26-17(28)10-4-9(2)5-11(6-10)31-20(23,24)25/h4-8,14H,3H2,1-2H3,(H,29,30)/b26-19-
InChIKeyLDVMGSFGUJIDRG-XHPQRKPJSA-N
MW474.41 g/mol
LogP4.96
Rot. Bonds5

About 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461839) has the molecular formula C20H15F5N2O4S and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461839
Molecular FormulaC20H15F5N2O4S
Molecular Weight474.41 g/mol
Exact Mass474.07
IUPAC Name2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cc(C)cc(OC(F)(F)F)c2)sc2cc(F)c(F)cc21
InChIInChI=1S/C20H15F5N2O4S/c1-3-14(18(29)30)27-15-7-12(21)13(22)8-16(15)32-19(27)26-17(28)10-4-9(2)5-11(6-10)31-20(23,24)25/h4-8,14H,3H2,1-2H3,(H,29,30)/b26-19-
InChIKeyLDVMGSFGUJIDRG-XHPQRKPJSA-N
XLogP4.96
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461839) is 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2cc(C)cc(OC(F)(F)F)c2)sc2cc(F)c(F)cc21.
What is the InChIKey of 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is LDVMGSFGUJIDRG-XHPQRKPJSA-N. The full InChI is InChI=1S/C20H15F5N2O4S/c1-3-14(18(29)30)27-15-7-12(21)13(22)8-16(15)32-19(27)26-17(28)10-4-9(2)5-11(6-10)31-20(23,24)25/h4-8,14H,3H2,1-2H3,(H,29,30)/b26-19-.
What are the key properties of 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 474.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).