benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one

C16H19N5O5S — CID 174789006

IUPACbenzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCCn1c(-c2noc(=O)n2C)nc2c1CNC2.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13N5O2.C6H6O3S/c1-3-15-7-5-11-4-6(7)12-8(15)9-13-17-10(16)14(9)2;7-10(8,9)6-4-2-1-3-5-6/h11H,3-5H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyDNMSKOMPICFEFC-UHFFFAOYSA-N
MW393.43 g/mol
LogP0.79
Rot. Bonds3

About benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one

benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 174789006) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Namebenzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID174789006
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Namebenzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCCn1c(-c2noc(=O)n2C)nc2c1CNC2.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H13N5O2.C6H6O3S/c1-3-15-7-5-11-4-6(7)12-8(15)9-13-17-10(16)14(9)2;7-10(8,9)6-4-2-1-3-5-6/h11H,3-5H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyDNMSKOMPICFEFC-UHFFFAOYSA-N
XLogP0.79
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one (CID 174789006) is benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one is CCn1c(-c2noc(=O)n2C)nc2c1CNC2.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is DNMSKOMPICFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2.C6H6O3S/c1-3-15-7-5-11-4-6(7)12-8(15)9-13-17-10(16)14(9)2;7-10(8,9)6-4-2-1-3-5-6/h11H,3-5H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one?
benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 393.43 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;3-(3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazol-2-yl)-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174789006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).