1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H12F3N3O2S2 — CID 2339897

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-12-3-1-2-4-13(12)21-16-22-23-17(27-16)26-9-14(24)10-5-7-11(8-6-10)25-15(19)20/h1-8,15H,9H2,(H,21,22)
InChIKeyIMTBFONQRNCXSE-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.00
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2339897) has the molecular formula C17H12F3N3O2S2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2339897
Molecular FormulaC17H12F3N3O2S2
Molecular Weight411.43 g/mol
Exact Mass411.03
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F3N3O2S2/c18-12-3-1-2-4-13(12)21-16-22-23-17(27-16)26-9-14(24)10-5-7-11(8-6-10)25-15(19)20/h1-8,15H,9H2,(H,21,22)
InChIKeyIMTBFONQRNCXSE-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2339897) is 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IMTBFONQRNCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S2/c18-12-3-1-2-4-13(12)21-16-22-23-17(27-16)26-9-14(24)10-5-7-11(8-6-10)25-15(19)20/h1-8,15H,9H2,(H,21,22).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 411.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).