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

C16H11ClFN3OS2 — CID 4612864

IUPAC1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-11-7-5-10(6-8-11)14(22)9-23-16-21-20-15(24-16)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,20)
InChIKeyZQCCJROCDJKXQC-UHFFFAOYSA-N
MW379.87 g/mol
LogP5.05
Rot. Bonds6

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

1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4612864) has the molecular formula C16H11ClFN3OS2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID4612864
Molecular FormulaC16H11ClFN3OS2
Molecular Weight379.87 g/mol
Exact Mass379.00
IUPAC Name1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3OS2/c17-11-7-5-10(6-8-11)14(22)9-23-16-21-20-15(24-16)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,20)
InChIKeyZQCCJROCDJKXQC-UHFFFAOYSA-N
XLogP5.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4612864) is 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Nc2ccccc2F)s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ZQCCJROCDJKXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS2/c17-11-7-5-10(6-8-11)14(22)9-23-16-21-20-15(24-16)19-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,20).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 379.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4612864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).