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

C12H11N3OS — CID 66553209

IUPAC2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccccc3)SC2=N1
InChIInChI=1S/C12H11N3OS/c16-10-7-4-8-15-12(13-10)17-11(14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyJVSDFZACAGIJEC-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.07
Rot. Bonds1

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

2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 66553209) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID66553209
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccccc3)SC2=N1
InChIInChI=1S/C12H11N3OS/c16-10-7-4-8-15-12(13-10)17-11(14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyJVSDFZACAGIJEC-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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Related Compounds

2-phenyl-5H-imidazo[2,1-b][1,3,4]thiadiazol-6-one
CID 56970149
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
(E)-2-(4-bromophenyl)-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 66553164
4(5H)-Thiazolone, 5-ethyl-2-(1-methyl-2-(phenylmethylene)hydrazino)-
CID 9578620
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-(trifluoromethyl)benzyl]sulfanyl}-6,7-dihydro[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one
CID 4075548
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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 66553209) is 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(c3ccccc3)SC2=N1.
What is the InChIKey of 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is JVSDFZACAGIJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-10-7-4-8-15-12(13-10)17-11(14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-phenyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-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-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 66553209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).