1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone

C13H14N2O2S — CID 11737103

IUPAC1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCC(=O)C1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIInChI=1S/C13H14N2O2S/c1-9(16)12-14-15(10(2)17)13(3,18-12)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyQCMLKGTUWFPVKZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.36
Rot. Bonds2

About 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone

1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 11737103) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone
PubChem CID11737103
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCC(=O)C1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIInChI=1S/C13H14N2O2S/c1-9(16)12-14-15(10(2)17)13(3,18-12)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyQCMLKGTUWFPVKZ-UHFFFAOYSA-N
XLogP2.36
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone (CID 11737103) is 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone is CC(=O)C1=NN(C(C)=O)C(C)(c2ccccc2)S1.
What is the InChIKey of 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone?
The InChIKey is QCMLKGTUWFPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9(16)12-14-15(10(2)17)13(3,18-12)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone?
1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 262.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 11737103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).