4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide

C22H14F3N3OS3 — CID 26357884

IUPAC4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C22H14F3N3OS3/c23-16-10-11-17(19(25)18(16)24)26-20(29)14-6-8-15(9-7-14)28-22(30)32-21(27-28)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,29)
InChIKeyXARWFMRWUMUDTR-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.63
Rot. Bonds6

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide (PubChem CID 26357884) has the molecular formula C22H14F3N3OS3 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide
PubChem CID26357884
Molecular FormulaC22H14F3N3OS3
Molecular Weight489.57 g/mol
Exact Mass489.03
IUPAC Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C22H14F3N3OS3/c23-16-10-11-17(19(25)18(16)24)26-20(29)14-6-8-15(9-7-14)28-22(30)32-21(27-28)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,29)
InChIKeyXARWFMRWUMUDTR-UHFFFAOYSA-N
XLogP6.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide (CID 26357884) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide.
What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide is O=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide?
The InChIKey is XARWFMRWUMUDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3OS3/c23-16-10-11-17(19(25)18(16)24)26-20(29)14-6-8-15(9-7-14)28-22(30)32-21(27-28)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,29).
What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide?
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide has a molecular weight of 489.57 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide is sourced from PubChem (CID 26357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).