2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone

C13H12ClFN2OS — CID 102622415

IUPAC2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone
SMILESCCCc1nnsc1C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-6-9(15)4-5-10(8)14/h4-6H,2-3,7H2,1H3
InChIKeyGIGBWVADFSJNAH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.71
Rot. Bonds5

About 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone

2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone (PubChem CID 102622415) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone
PubChem CID102622415
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone
SMILESCCCc1nnsc1C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-6-9(15)4-5-10(8)14/h4-6H,2-3,7H2,1H3
InChIKeyGIGBWVADFSJNAH-UHFFFAOYSA-N
XLogP3.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone (CID 102622415) is 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone is CCCc1nnsc1C(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone?
The InChIKey is GIGBWVADFSJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-2-3-11-13(19-17-16-11)12(18)7-8-6-9(15)4-5-10(8)14/h4-6H,2-3,7H2,1H3.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone?
2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone has a molecular weight of 298.77 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-1-(4-propylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 102622415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).