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

C17H12FN3O3S2 — CID 57385856

IUPAC2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)s1
InChIInChI=1S/C17H12FN3O3S2/c1-8-2-5-11(25-8)9-3-4-10-17(16(9)18)26-14(19-10)6-12-20-21-13(24-12)7-15(22)23/h2-5H,6-7H2,1H3,(H,22,23)
InChIKeyGHXLGTHUOFPMNX-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.07
Rot. Bonds5

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

2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 57385856) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID57385856
Molecular FormulaC17H12FN3O3S2
Molecular Weight389.43 g/mol
Exact Mass389.03
IUPAC Name2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESCc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)s1
InChIInChI=1S/C17H12FN3O3S2/c1-8-2-5-11(25-8)9-3-4-10-17(16(9)18)26-14(19-10)6-12-20-21-13(24-12)7-15(22)23/h2-5H,6-7H2,1H3,(H,22,23)
InChIKeyGHXLGTHUOFPMNX-UHFFFAOYSA-N
XLogP4.07
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 57385856) is 2-[5-[[7-fluoro-6-(5-methylthiophen-2-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-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is Cc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)O)o4)sc3c2F)s1.
What is the InChIKey of 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is GHXLGTHUOFPMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c1-8-2-5-11(25-8)9-3-4-10-17(16(9)18)26-14(19-10)6-12-20-21-13(24-12)7-15(22)23/h2-5H,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 389.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[7-fluoro-6-(5-methylthiophen-2-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 57385856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).