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

C19H11FN2O3S — CID 118577207

IUPAC3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nsc(-c4ccoc4)n3)c2)c1
InChIInChI=1S/C19H11FN2O3S/c20-16-8-14(7-15(9-16)19(23)24)11-2-1-3-12(6-11)17-21-18(26-22-17)13-4-5-25-10-13/h1-10H,(H,23,24)
InChIKeyBLTDSQTYZHOPEG-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.97
Rot. Bonds4

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

3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid (PubChem CID 118577207) has the molecular formula C19H11FN2O3S and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid
PubChem CID118577207
Molecular FormulaC19H11FN2O3S
Molecular Weight366.37 g/mol
Exact Mass366.05
IUPAC Name3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nsc(-c4ccoc4)n3)c2)c1
InChIInChI=1S/C19H11FN2O3S/c20-16-8-14(7-15(9-16)19(23)24)11-2-1-3-12(6-11)17-21-18(26-22-17)13-4-5-25-10-13/h1-10H,(H,23,24)
InChIKeyBLTDSQTYZHOPEG-UHFFFAOYSA-N
XLogP4.97
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid (CID 118577207) is 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2cccc(-c3nsc(-c4ccoc4)n3)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid?
The InChIKey is BLTDSQTYZHOPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O3S/c20-16-8-14(7-15(9-16)19(23)24)11-2-1-3-12(6-11)17-21-18(26-22-17)13-4-5-25-10-13/h1-10H,(H,23,24).
What are the key properties of 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid?
3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).