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

C16H12FN5O3S — CID 57385608

IUPAC2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1
InChIInChI=1S/C16H12FN5O3S/c1-22-7-8(6-18-22)9-2-3-10-16(15(9)17)26-13(19-10)4-11-20-21-12(25-11)5-14(23)24/h2-3,6-7H,4-5H2,1H3,(H,23,24)
InChIKeyXFLFAFKCAFHNSR-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.44
Rot. Bonds5

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

2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 57385608) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID57385608
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC Name2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1
InChIInChI=1S/C16H12FN5O3S/c1-22-7-8(6-18-22)9-2-3-10-16(15(9)17)26-13(19-10)4-11-20-21-12(25-11)5-14(23)24/h2-3,6-7H,4-5H2,1H3,(H,23,24)
InChIKeyXFLFAFKCAFHNSR-UHFFFAOYSA-N
XLogP2.44
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 57385608) is 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is Cn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1.
What is the InChIKey of 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is XFLFAFKCAFHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c1-22-7-8(6-18-22)9-2-3-10-16(15(9)17)26-13(19-10)4-11-20-21-12(25-11)5-14(23)24/h2-3,6-7H,4-5H2,1H3,(H,23,24).
What are the key properties of 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 373.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[7-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 57385608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).