1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C22H20F2N2O2S3 — CID 2229707

IUPAC1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2S3/c23-17-9-5-15(6-10-17)19(27)3-1-13-29-21-25-26-22(31-21)30-14-2-4-20(28)16-7-11-18(24)12-8-16/h5-12H,1-4,13-14H2
InChIKeyJTOPEVWGGXIPMH-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.33
Rot. Bonds12

About 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 2229707) has the molecular formula C22H20F2N2O2S3 and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID2229707
Molecular FormulaC22H20F2N2O2S3
Molecular Weight478.61 g/mol
Exact Mass478.07
IUPAC Name1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2S3/c23-17-9-5-15(6-10-17)19(27)3-1-13-29-21-25-26-22(31-21)30-14-2-4-20(28)16-7-11-18(24)12-8-16/h5-12H,1-4,13-14H2
InChIKeyJTOPEVWGGXIPMH-UHFFFAOYSA-N
XLogP6.33
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 2229707) is 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is JTOPEVWGGXIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S3/c23-17-9-5-15(6-10-17)19(27)3-1-13-29-21-25-26-22(31-21)30-14-2-4-20(28)16-7-11-18(24)12-8-16/h5-12H,1-4,13-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 478.61 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2229707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).