3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione

C17H11FN4OS3 — CID 7528650

IUPAC3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SCc3nnc(-c4ccccc4)o3)sc2=S)cc1
InChIInChI=1S/C17H11FN4OS3/c18-12-6-8-13(9-7-12)22-17(24)26-16(21-22)25-10-14-19-20-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyTVTNJYPTPLLEFR-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.14
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione

3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (PubChem CID 7528650) has the molecular formula C17H11FN4OS3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
PubChem CID7528650
Molecular FormulaC17H11FN4OS3
Molecular Weight402.50 g/mol
Exact Mass402.01
IUPAC Name3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(-n2nc(SCc3nnc(-c4ccccc4)o3)sc2=S)cc1
InChIInChI=1S/C17H11FN4OS3/c18-12-6-8-13(9-7-12)22-17(24)26-16(21-22)25-10-14-19-20-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyTVTNJYPTPLLEFR-UHFFFAOYSA-N
XLogP5.14
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 46693046
2-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 31395575
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891
2-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112778299
2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33331375
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenol
CID 61032229
2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 86778427
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione (CID 7528650) is 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is Fc1ccc(-n2nc(SCc3nnc(-c4ccccc4)o3)sc2=S)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is TVTNJYPTPLLEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS3/c18-12-6-8-13(9-7-12)22-17(24)26-16(21-22)25-10-14-19-20-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione?
3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 402.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7528650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).