9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C22H16N4O3S — CID 165413190

IUPAC9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCc1ccc2c3c(ccc2c1)N(c1cccc(-c2nc(=S)o[nH]2)c1)C(=O)CC(=O)N3
InChIInChI=1S/C22H16N4O3S/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30)
InChIKeyKQCRGMYQFQXBAY-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.87
Rot. Bonds2

About 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 165413190) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID165413190
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCc1ccc2c3c(ccc2c1)N(c1cccc(-c2nc(=S)o[nH]2)c1)C(=O)CC(=O)N3
InChIInChI=1S/C22H16N4O3S/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30)
InChIKeyKQCRGMYQFQXBAY-UHFFFAOYSA-N
XLogP4.87
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 165413190) is 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is Cc1ccc2c3c(ccc2c1)N(c1cccc(-c2nc(=S)o[nH]2)c1)C(=O)CC(=O)N3.
What is the InChIKey of 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is KQCRGMYQFQXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-12-5-7-16-13(9-12)6-8-17-20(16)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30).
What are the key properties of 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 416.46 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 165413190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).