ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid

C23H19FN2O2S — CID 144977351

IUPACethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
SMILESCC.O=C(O)c1cc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)ccc1F
InChIInChI=1S/C21H13FN2O2S.C2H6/c22-18-10-9-15(12-17(18)21(25)26)14-7-4-8-16(11-14)19-23-20(27-24-19)13-5-2-1-3-6-13;1-2/h1-12H,(H,25,26);1-2H3
InChIKeyXANXYYWIVYCZDB-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.40
Rot. Bonds4

About ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid

ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid (PubChem CID 144977351) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
PubChem CID144977351
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Nameethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
SMILESCC.O=C(O)c1cc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)ccc1F
InChIInChI=1S/C21H13FN2O2S.C2H6/c22-18-10-9-15(12-17(18)21(25)26)14-7-4-8-16(11-14)19-23-20(27-24-19)13-5-2-1-3-6-13;1-2/h1-12H,(H,25,26);1-2H3
InChIKeyXANXYYWIVYCZDB-UHFFFAOYSA-N
XLogP6.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-3-phenyl-1,2,4-thiadiazole
CID 86217654
3-(4-methylphenyl)-5-phenyl-1,2,4-thiadiazole
CID 12846883
2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid
CID 118577207
2-fluoro-5-pyridin-2-ylbenzoic acid
CID 63679251
3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 18731899
5-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazole
CID 146169333
ethane;2-fluorobenzoic acid
CID 91182768
2-fluoro-5-(1,2-thiazol-5-yl)benzoic acid
CID 130826259
2-fluoro-5-(2-methylquinolin-6-yl)benzoic acid
CID 81229925
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
5-(4-fluorophenyl)-3-(4-methylphenyl)-1,2,4-thiadiazole
CID 22611069

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The IUPAC name of ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid (CID 144977351) is ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid.
What is the SMILES notation for ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The canonical SMILES for ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid is CC.O=C(O)c1cc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)ccc1F.
What is the InChIKey of ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The InChIKey is XANXYYWIVYCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O2S.C2H6/c22-18-10-9-15(12-17(18)21(25)26)14-7-4-8-16(11-14)19-23-20(27-24-19)13-5-2-1-3-6-13;1-2/h1-12H,(H,25,26);1-2H3.
What are the key properties of ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 144977351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).