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

C13H11ClFN3OS2 — CID 4644161

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3c(F)cccc3Cl)SC2=N1
InChIInChI=1S/C13H11ClFN3OS2/c14-9-3-1-4-10(15)8(9)7-20-13-17-18-6-2-5-11(19)16-12(18)21-13/h1,3-4H,2,5-7H2
InChIKeyUVWYGRNHHYMMMW-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.71
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4644161) has the molecular formula C13H11ClFN3OS2 and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID4644161
Molecular FormulaC13H11ClFN3OS2
Molecular Weight343.84 g/mol
Exact Mass343.00
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3c(F)cccc3Cl)SC2=N1
InChIInChI=1S/C13H11ClFN3OS2/c14-9-3-1-4-10(15)8(9)7-20-13-17-18-6-2-5-11(19)16-12(18)21-13/h1,3-4H,2,5-7H2
InChIKeyUVWYGRNHHYMMMW-UHFFFAOYSA-N
XLogP3.71
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4644161) is 2-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SCc3c(F)cccc3Cl)SC2=N1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is UVWYGRNHHYMMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS2/c14-9-3-1-4-10(15)8(9)7-20-13-17-18-6-2-5-11(19)16-12(18)21-13/h1,3-4H,2,5-7H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 343.84 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4644161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).