3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one

C13H10ClFN2O2S — CID 18946021

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one
SMILESC#CCOc1cc(-n2nc(CC)sc2=O)c(F)cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c1-3-5-19-11-7-10(9(15)6-8(11)14)17-13(18)20-12(4-2)16-17/h1,6-7H,4-5H2,2H3
InChIKeyDBQQTLXVJUGDQG-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one (PubChem CID 18946021) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one
PubChem CID18946021
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one
SMILESC#CCOc1cc(-n2nc(CC)sc2=O)c(F)cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c1-3-5-19-11-7-10(9(15)6-8(11)14)17-13(18)20-12(4-2)16-17/h1,6-7H,4-5H2,2H3
InChIKeyDBQQTLXVJUGDQG-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one (CID 18946021) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one is C#CCOc1cc(-n2nc(CC)sc2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one?
The InChIKey is DBQQTLXVJUGDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c1-3-5-19-11-7-10(9(15)6-8(11)14)17-13(18)20-12(4-2)16-17/h1,6-7H,4-5H2,2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one has a molecular weight of 312.75 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 18946021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).