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

C12H11N3OS — CID 70892558

IUPAC2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one
SMILESO=C1CCCN=C2SC(c3ccccc3)=NN12
InChIInChI=1S/C12H11N3OS/c16-10-7-4-8-13-12-15(10)14-11(17-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyLNVOHVNJPUTKLV-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.07
Rot. Bonds1

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

2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one (PubChem CID 70892558) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one
PubChem CID70892558
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one
SMILESO=C1CCCN=C2SC(c3ccccc3)=NN12
InChIInChI=1S/C12H11N3OS/c16-10-7-4-8-13-12-15(10)14-11(17-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyLNVOHVNJPUTKLV-UHFFFAOYSA-N
XLogP2.07
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one?
The IUPAC name of 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one (CID 70892558) is 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one.
What is the SMILES notation for 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one?
The canonical SMILES for 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one is O=C1CCCN=C2SC(c3ccccc3)=NN12.
What is the InChIKey of 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one?
The InChIKey is LNVOHVNJPUTKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-10-7-4-8-13-12-15(10)14-11(17-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one?
2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one has a molecular weight of 245.31 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-5-one is sourced from PubChem (CID 70892558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).