2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

C21H15FN2OS2 — CID 3798860

IUPAC2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1
InChIInChI=1S/C21H15FN2OS2/c22-16-9-5-13(6-10-16)12-26-21-24-23-20(25-21)18-11-15-8-7-14-3-1-2-4-17(14)19(15)27-18/h1-6,9-11H,7-8,12H2
InChIKeyGVPYSZIDXTUNJI-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.00
Rot. Bonds4

About 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 3798860) has the molecular formula C21H15FN2OS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID3798860
Molecular FormulaC21H15FN2OS2
Molecular Weight394.50 g/mol
Exact Mass394.06
IUPAC Name2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1
InChIInChI=1S/C21H15FN2OS2/c22-16-9-5-13(6-10-16)12-26-21-24-23-20(25-21)18-11-15-8-7-14-3-1-2-4-17(14)19(15)27-18/h1-6,9-11H,7-8,12H2
InChIKeyGVPYSZIDXTUNJI-UHFFFAOYSA-N
XLogP6.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 859809
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-benzylsulfanyl-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 53495036
2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060720
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-[(4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 3798860) is 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(CSc2nnc(-c3cc4c(s3)-c3ccccc3CC4)o2)cc1.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is GVPYSZIDXTUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS2/c22-16-9-5-13(6-10-16)12-26-21-24-23-20(25-21)18-11-15-8-7-14-3-1-2-4-17(14)19(15)27-18/h1-6,9-11H,7-8,12H2.
What are the key properties of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 394.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3798860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).