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

C14H12F3N3OS2 — CID 4075548

IUPAC2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3ccc(C(F)(F)F)cc3)SC2=N1
InChIInChI=1S/C14H12F3N3OS2/c15-14(16,17)10-5-3-9(4-6-10)8-22-13-19-20-7-1-2-11(21)18-12(20)23-13/h3-6H,1-2,7-8H2
InChIKeyJQPCTKJOISGFMV-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.93
Rot. Bonds2

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

2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 4075548) has the molecular formula C14H12F3N3OS2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID4075548
Molecular FormulaC14H12F3N3OS2
Molecular Weight359.40 g/mol
Exact Mass359.04
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCc3ccc(C(F)(F)F)cc3)SC2=N1
InChIInChI=1S/C14H12F3N3OS2/c15-14(16,17)10-5-3-9(4-6-10)8-22-13-19-20-7-1-2-11(21)18-12(20)23-13/h3-6H,1-2,7-8H2
InChIKeyJQPCTKJOISGFMV-UHFFFAOYSA-N
XLogP3.93
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 4450757
2-{[(3-Methylphenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4053627
2-[(2-fluorobenzyl)sulfanyl]-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 866667
2-Phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-alpha][1,3]diazepin-8(5H)-one
CID 66553209
2-({[3-(Trifluoromethyl)phenyl]methyl}sulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 3267814
2-(4-methylphenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 162644203
2-(4-fluorophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 171350413
2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 2054037
2-{[(2-Methylphenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 3595422
2-(Benzylsulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4340217
2-{[(4-Chlorophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4399933
2-[(4-bromophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 4451477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 4075548) is 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SCc3ccc(C(F)(F)F)cc3)SC2=N1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is JQPCTKJOISGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS2/c15-14(16,17)10-5-3-9(4-6-10)8-22-13-19-20-7-1-2-11(21)18-12(20)23-13/h3-6H,1-2,7-8H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 359.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 4075548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).