4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C20H17F3N4O2S3 — CID 55919529

IUPAC4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)NCC(F)(F)F
InChIInChI=1S/C20H17F3N4O2S3/c21-20(22,23)12-25-16(28)10-24-17(29)14-6-8-15(9-7-14)27-19(30)32-18(26-27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,29)(H,25,28)
InChIKeyCCSMRSBHZKWMGT-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.36
Rot. Bonds8

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 55919529) has the molecular formula C20H17F3N4O2S3 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID55919529
Molecular FormulaC20H17F3N4O2S3
Molecular Weight498.58 g/mol
Exact Mass498.05
IUPAC Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)NCC(F)(F)F
InChIInChI=1S/C20H17F3N4O2S3/c21-20(22,23)12-25-16(28)10-24-17(29)14-6-8-15(9-7-14)27-19(30)32-18(26-27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,29)(H,25,28)
InChIKeyCCSMRSBHZKWMGT-UHFFFAOYSA-N
XLogP4.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 55919529) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is O=C(CNC(=O)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)NCC(F)(F)F.
What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is CCSMRSBHZKWMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S3/c21-20(22,23)12-25-16(28)10-24-17(29)14-6-8-15(9-7-14)27-19(30)32-18(26-27)31-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,29)(H,25,28).
What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 55919529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).