2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid

C18H11ClFN3O3S — CID 57385858

IUPAC2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(Cl)cc4)c(F)c3s2)o1
InChIInChI=1S/C18H11ClFN3O3S/c19-10-3-1-9(2-4-10)11-5-6-12-18(17(11)20)27-15(21-12)7-13-22-23-14(26-13)8-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyXUUDCNMKDHVWPK-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.36
Rot. Bonds5

About 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 57385858) has the molecular formula C18H11ClFN3O3S and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID57385858
Molecular FormulaC18H11ClFN3O3S
Molecular Weight403.82 g/mol
Exact Mass403.02
IUPAC Name2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(Cl)cc4)c(F)c3s2)o1
InChIInChI=1S/C18H11ClFN3O3S/c19-10-3-1-9(2-4-10)11-5-6-12-18(17(11)20)27-15(21-12)7-13-22-23-14(26-13)8-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyXUUDCNMKDHVWPK-UHFFFAOYSA-N
XLogP4.36
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.36
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-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 57385858) is 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(Cc2nc3ccc(-c4ccc(Cl)cc4)c(F)c3s2)o1.
What is the InChIKey of 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is XUUDCNMKDHVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O3S/c19-10-3-1-9(2-4-10)11-5-6-12-18(17(11)20)27-15(21-12)7-13-22-23-14(26-13)8-16(24)25/h1-6H,7-8H2,(H,24,25).
What are the key properties of 2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[[6-(4-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 403.82 g/mol, XLogP of 4.36, 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-chlorophenyl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 57385858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).