2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

C13H12FN3OS2 — CID 4532571

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3cccc(F)c3)SC2=N1
InChIInChI=1S/C13H12FN3OS2/c14-10-4-1-3-9(7-10)8-19-13-16-17-6-2-5-11(18)15-12(17)20-13/h1,3-4,7H,2,5-6,8H2
InChIKeyQREDDUPVMORSDR-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.06
Rot. Bonds2

About 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4532571) has the molecular formula C13H12FN3OS2 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID4532571
Molecular FormulaC13H12FN3OS2
Molecular Weight309.39 g/mol
Exact Mass309.04
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3cccc(F)c3)SC2=N1
InChIInChI=1S/C13H12FN3OS2/c14-10-4-1-3-9(7-10)8-19-13-16-17-6-2-5-11(18)15-12(17)20-13/h1,3-4,7H,2,5-6,8H2
InChIKeyQREDDUPVMORSDR-UHFFFAOYSA-N
XLogP3.06
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4532571) is 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SCc3cccc(F)c3)SC2=N1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is QREDDUPVMORSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS2/c14-10-4-1-3-9(7-10)8-19-13-16-17-6-2-5-11(18)15-12(17)20-13/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 309.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4532571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).