2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone

C16H10ClF2N3OS2 — CID 8675518

IUPAC2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cc(F)ccc1F
InChIInChI=1S/C16H10ClF2N3OS2/c17-9-2-1-3-11(6-9)20-15-21-22-16(25-15)24-8-14(23)12-7-10(18)4-5-13(12)19/h1-7H,8H2,(H,20,21)
InChIKeyXNVYHMIDZBPMBG-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.19
Rot. Bonds6

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

2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (PubChem CID 8675518) has the molecular formula C16H10ClF2N3OS2 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
PubChem CID8675518
Molecular FormulaC16H10ClF2N3OS2
Molecular Weight397.86 g/mol
Exact Mass396.99
IUPAC Name2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cc(F)ccc1F
InChIInChI=1S/C16H10ClF2N3OS2/c17-9-2-1-3-11(6-9)20-15-21-22-16(25-15)24-8-14(23)12-7-10(18)4-5-13(12)19/h1-7H,8H2,(H,20,21)
InChIKeyXNVYHMIDZBPMBG-UHFFFAOYSA-N
XLogP5.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone (CID 8675518) is 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone is O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)c1cc(F)ccc1F.
What is the InChIKey of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The InChIKey is XNVYHMIDZBPMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3OS2/c17-9-2-1-3-11(6-9)20-15-21-22-16(25-15)24-8-14(23)12-7-10(18)4-5-13(12)19/h1-7H,8H2,(H,20,21).
What are the key properties of 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone?
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone has a molecular weight of 397.86 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 8675518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).