5-amino-3-benzoyl-1,3,4-thiadiazol-2-one

C9H7N3O2S — CID 5323675

IUPAC5-amino-3-benzoyl-1,3,4-thiadiazol-2-one
SMILESNc1nn(C(=O)c2ccccc2)c(=O)s1
InChIInChI=1S/C9H7N3O2S/c10-8-11-12(9(14)15-8)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,11)
InChIKeyUBLNMZMFENALPH-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.58
Rot. Bonds1

About 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one

5-amino-3-benzoyl-1,3,4-thiadiazol-2-one (PubChem CID 5323675) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-amino-3-benzoyl-1,3,4-thiadiazol-2-one
PubChem CID5323675
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name5-amino-3-benzoyl-1,3,4-thiadiazol-2-one
SMILESNc1nn(C(=O)c2ccccc2)c(=O)s1
InChIInChI=1S/C9H7N3O2S/c10-8-11-12(9(14)15-8)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,11)
InChIKeyUBLNMZMFENALPH-UHFFFAOYSA-N
XLogP0.58
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-amino-3-tert-butylpyrazol-1-yl)-phenylmethanone
CID 110471175
3-benzoyl-5-propan-2-yl-1,3,4-oxadiazol-2-one
CID 15507410
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-phenylmethanone
CID 71253732
methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
CID 14316986
(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
CID 135418217
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
1-benzoylindazole-3-carbonitrile
CID 71818548
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 120899146
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
4-amino-1-benzoyl-3-methylsulfanyl-5-phenylpyrazolo[3,4-d]pyrimidin-6-one
CID 102591054
1-benzoyl-3,6-dimethylpyrano[3,4-d]pyrazol-4-one
CID 23818666
(2-amino-1,3-thiazol-5-yl)-phenylmethanone;ethane
CID 91203286

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one (CID 5323675) is 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one is Nc1nn(C(=O)c2ccccc2)c(=O)s1.
What is the InChIKey of 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one?
The InChIKey is UBLNMZMFENALPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-8-11-12(9(14)15-8)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,11).
What are the key properties of 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one?
5-amino-3-benzoyl-1,3,4-thiadiazol-2-one has a molecular weight of 221.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzoyl-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 5323675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).