2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H14FN3O3S4 — CID 47502445

IUPAC2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3O3S4/c14-9-2-4-10(5-3-9)24(19,20)7-1-6-21-12-16-17-13(23-12)22-8-11(15)18/h2-5H,1,6-8H2,(H2,15,18)
InChIKeyKDYOCNGVABIDNT-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.21
Rot. Bonds9

About 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 47502445) has the molecular formula C13H14FN3O3S4 and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID47502445
Molecular FormulaC13H14FN3O3S4
Molecular Weight407.54 g/mol
Exact Mass406.99
IUPAC Name2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H14FN3O3S4/c14-9-2-4-10(5-3-9)24(19,20)7-1-6-21-12-16-17-13(23-12)22-8-11(15)18/h2-5H,1,6-8H2,(H2,15,18)
InChIKeyKDYOCNGVABIDNT-UHFFFAOYSA-N
XLogP2.21
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 47502445) is 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KDYOCNGVABIDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S4/c14-9-2-4-10(5-3-9)24(19,20)7-1-6-21-12-16-17-13(23-12)22-8-11(15)18/h2-5H,1,6-8H2,(H2,15,18).
What are the key properties of 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 47502445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).