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

C12H10BrN3OS — CID 66553164

IUPAC2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccc(Br)cc3)SC2=N1
InChIInChI=1S/C12H10BrN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2
InChIKeyWXVZEPFUKKACSP-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.84
Rot. Bonds1

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

2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 66553164) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID66553164
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(c3ccc(Br)cc3)SC2=N1
InChIInChI=1S/C12H10BrN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2
InChIKeyWXVZEPFUKKACSP-UHFFFAOYSA-N
XLogP2.84
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 66553164) is 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(c3ccc(Br)cc3)SC2=N1.
What is the InChIKey of 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is WXVZEPFUKKACSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-9-5-3-8(4-6-9)11-15-16-7-1-2-10(17)14-12(16)18-11/h3-6H,1-2,7H2.
What are the key properties of 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 324.20 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 66553164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).