fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate

C5H3ClFN3O3S — CID 156888714

IUPACfluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
SMILESO=C(CC(=O)OF)Nc1nnc(Cl)s1
InChIInChI=1S/C5H3ClFN3O3S/c6-4-9-10-5(14-4)8-2(11)1-3(12)13-7/h1H2,(H,8,10,11)
InChIKeyZVELXGRSVGLTMU-UHFFFAOYSA-N
MW239.62 g/mol
LogP0.95
Rot. Bonds3

About fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate

fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate (PubChem CID 156888714) has the molecular formula C5H3ClFN3O3S and a molecular weight of 239.62 g/mol. Its IUPAC name is fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namefluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
PubChem CID156888714
Molecular FormulaC5H3ClFN3O3S
Molecular Weight239.62 g/mol
Exact Mass238.96
IUPAC Namefluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
SMILESO=C(CC(=O)OF)Nc1nnc(Cl)s1
InChIInChI=1S/C5H3ClFN3O3S/c6-4-9-10-5(14-4)8-2(11)1-3(12)13-7/h1H2,(H,8,10,11)
InChIKeyZVELXGRSVGLTMU-UHFFFAOYSA-N
XLogP0.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The IUPAC name of fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate (CID 156888714) is fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate is O=C(CC(=O)OF)Nc1nnc(Cl)s1.
What is the InChIKey of fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
The InChIKey is ZVELXGRSVGLTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClFN3O3S/c6-4-9-10-5(14-4)8-2(11)1-3(12)13-7/h1H2,(H,8,10,11).
What are the key properties of fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate?
fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate has a molecular weight of 239.62 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 156888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).