1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone

C17H14F2N2OS — CID 11438970

IUPAC1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)cc(F)c2)SC1(C)c1ccccc1
InChIInChI=1S/C17H14F2N2OS/c1-11(22)21-17(2,13-6-4-3-5-7-13)23-16(20-21)12-8-14(18)10-15(19)9-12/h3-10H,1-2H3
InChIKeySXYVOVPIUXFRIN-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.09
Rot. Bonds2

About 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone

1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone (PubChem CID 11438970) has the molecular formula C17H14F2N2OS and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone
PubChem CID11438970
Molecular FormulaC17H14F2N2OS
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)cc(F)c2)SC1(C)c1ccccc1
InChIInChI=1S/C17H14F2N2OS/c1-11(22)21-17(2,13-6-4-3-5-7-13)23-16(20-21)12-8-14(18)10-15(19)9-12/h3-10H,1-2H3
InChIKeySXYVOVPIUXFRIN-UHFFFAOYSA-N
XLogP4.09
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone (CID 11438970) is 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)cc(F)c2)SC1(C)c1ccccc1.
What is the InChIKey of 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone?
The InChIKey is SXYVOVPIUXFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2OS/c1-11(22)21-17(2,13-6-4-3-5-7-13)23-16(20-21)12-8-14(18)10-15(19)9-12/h3-10H,1-2H3.
What are the key properties of 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone?
1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone has a molecular weight of 332.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone is sourced from PubChem (CID 11438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).