[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate

C10H7ClFN3O2S — CID 170305764

IUPAC[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cnc(Cl)cc2F)s1
InChIInChI=1S/C10H7ClFN3O2S/c1-5(16)17-4-9-14-15-10(18-9)6-3-13-8(11)2-7(6)12/h2-3H,4H2,1H3
InChIKeyZDSVHVHFICDDRV-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.46
Rot. Bonds3

About [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate

[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate (PubChem CID 170305764) has the molecular formula C10H7ClFN3O2S and a molecular weight of 287.70 g/mol. Its IUPAC name is [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate
PubChem CID170305764
Molecular FormulaC10H7ClFN3O2S
Molecular Weight287.70 g/mol
Exact Mass286.99
IUPAC Name[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cnc(Cl)cc2F)s1
InChIInChI=1S/C10H7ClFN3O2S/c1-5(16)17-4-9-14-15-10(18-9)6-3-13-8(11)2-7(6)12/h2-3H,4H2,1H3
InChIKeyZDSVHVHFICDDRV-UHFFFAOYSA-N
XLogP2.46
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate?
The IUPAC name of [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate (CID 170305764) is [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate.
What is the SMILES notation for [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate?
The canonical SMILES for [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate is CC(=O)OCc1nnc(-c2cnc(Cl)cc2F)s1.
What is the InChIKey of [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate?
The InChIKey is ZDSVHVHFICDDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2S/c1-5(16)17-4-9-14-15-10(18-9)6-3-13-8(11)2-7(6)12/h2-3H,4H2,1H3.
What are the key properties of [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate?
[5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate has a molecular weight of 287.70 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-4-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl acetate is sourced from PubChem (CID 170305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).