1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

C15H17FN2O2S — CID 105086014

IUPAC1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2snnc2C(C)(C)C)cc1F
InChIInChI=1S/C15H17FN2O2S/c1-15(2,3)14-13(21-18-17-14)11(19)8-9-5-6-12(20-4)10(16)7-9/h5-7H,8H2,1-4H3
InChIKeySTGJJJYYHSPGGC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.41
Rot. Bonds4

About 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 105086014) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID105086014
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2snnc2C(C)(C)C)cc1F
InChIInChI=1S/C15H17FN2O2S/c1-15(2,3)14-13(21-18-17-14)11(19)8-9-5-6-12(20-4)10(16)7-9/h5-7H,8H2,1-4H3
InChIKeySTGJJJYYHSPGGC-UHFFFAOYSA-N
XLogP3.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 105086014) is 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)c2snnc2C(C)(C)C)cc1F.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is STGJJJYYHSPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-15(2,3)14-13(21-18-17-14)11(19)8-9-5-6-12(20-4)10(16)7-9/h5-7H,8H2,1-4H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 308.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 105086014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).