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

C17H14FN5O3S — CID 57386387

IUPAC2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCCn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1
InChIInChI=1S/C17H14FN5O3S/c1-2-23-8-9(7-19-23)10-3-4-11-17(16(10)18)27-14(20-11)5-12-21-22-13(26-12)6-15(24)25/h3-4,7-8H,2,5-6H2,1H3,(H,24,25)
InChIKeyREJXXALOHSAFIF-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.92
Rot. Bonds6

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

2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 57386387) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID57386387
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCCn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1
InChIInChI=1S/C17H14FN5O3S/c1-2-23-8-9(7-19-23)10-3-4-11-17(16(10)18)27-14(20-11)5-12-21-22-13(26-12)6-15(24)25/h3-4,7-8H,2,5-6H2,1H3,(H,24,25)
InChIKeyREJXXALOHSAFIF-UHFFFAOYSA-N
XLogP2.92
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 57386387) is 2-[5-[[6-(1-ethylpyrazol-4-yl)-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-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is CCn1cc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)cn1.
What is the InChIKey of 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is REJXXALOHSAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-2-23-8-9(7-19-23)10-3-4-11-17(16(10)18)27-14(20-11)5-12-21-22-13(26-12)6-15(24)25/h3-4,7-8H,2,5-6H2,1H3,(H,24,25).
What are the key properties of 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 387.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(1-ethylpyrazol-4-yl)-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 57386387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).