5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one

C17H14F3N3O2S — CID 123213632

IUPAC5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one
SMILESCC(F)(F)Oc1ccc(Nc2nc(=O)n(Cc3cccc(F)c3)s2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-17(19,20)25-14-7-5-13(6-8-14)21-15-22-16(24)23(26-15)10-11-3-2-4-12(18)9-11/h2-9H,10H2,1H3,(H,21,22,24)
InChIKeyXTMWZBLDCHNNLY-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.23
Rot. Bonds6

About 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one

5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one (PubChem CID 123213632) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one
PubChem CID123213632
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one
SMILESCC(F)(F)Oc1ccc(Nc2nc(=O)n(Cc3cccc(F)c3)s2)cc1
InChIInChI=1S/C17H14F3N3O2S/c1-17(19,20)25-14-7-5-13(6-8-14)21-15-22-16(24)23(26-15)10-11-3-2-4-12(18)9-11/h2-9H,10H2,1H3,(H,21,22,24)
InChIKeyXTMWZBLDCHNNLY-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one (CID 123213632) is 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one is CC(F)(F)Oc1ccc(Nc2nc(=O)n(Cc3cccc(F)c3)s2)cc1.
What is the InChIKey of 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one?
The InChIKey is XTMWZBLDCHNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-17(19,20)25-14-7-5-13(6-8-14)21-15-22-16(24)23(26-15)10-11-3-2-4-12(18)9-11/h2-9H,10H2,1H3,(H,21,22,24).
What are the key properties of 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one?
5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one has a molecular weight of 381.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 123213632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).