2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid

C19H12F3N3O3S — CID 70811696

IUPAC2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)o1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)12-4-1-10(2-5-12)11-3-6-13-14(7-11)29-17(23-13)8-15-24-25-16(28-15)9-18(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyKATSDXVMBQIZFM-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.58
Rot. Bonds5

About 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 70811696) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID70811696
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)o1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)12-4-1-10(2-5-12)11-3-6-13-14(7-11)29-17(23-13)8-15-24-25-16(28-15)9-18(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyKATSDXVMBQIZFM-UHFFFAOYSA-N
XLogP4.58
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 70811696) is 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)o1.
What is the InChIKey of 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is KATSDXVMBQIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/c20-19(21,22)12-4-1-10(2-5-12)11-3-6-13-14(7-11)29-17(23-13)8-15-24-25-16(28-15)9-18(26)27/h1-7H,8-9H2,(H,26,27).
What are the key properties of 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 419.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 70811696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).