3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

C13H12FN3O3S — CID 91953041

IUPAC3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1nncs1)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-10-3-1-2-8(4-10)9(6-12(19)20)5-11(18)16-13-17-15-7-21-13/h1-4,7,9H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyWKXMMPNISOXSDX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.26
Rot. Bonds6

About 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (PubChem CID 91953041) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
PubChem CID91953041
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1nncs1)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O3S/c14-10-3-1-2-8(4-10)9(6-12(19)20)5-11(18)16-13-17-15-7-21-13/h1-4,7,9H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyWKXMMPNISOXSDX-UHFFFAOYSA-N
XLogP2.26
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (CID 91953041) is 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is O=C(O)CC(CC(=O)Nc1nncs1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The InChIKey is WKXMMPNISOXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-10-3-1-2-8(4-10)9(6-12(19)20)5-11(18)16-13-17-15-7-21-13/h1-4,7,9H,5-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 91953041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).