6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione

C11H10N2O3S2 — CID 90205453

IUPAC6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCOc1ccc(C23SSN2CC(=O)NC3=O)cc1
InChIInChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)11-10(15)12-9(14)6-13(11)18-17-11/h2-5H,6H2,1H3,(H,12,14,15)
InChIKeyNFLIPAJVPBPJLP-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.12
Rot. Bonds2

About 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione

6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione (PubChem CID 90205453) has the molecular formula C11H10N2O3S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione
PubChem CID90205453
Molecular FormulaC11H10N2O3S2
Molecular Weight282.35 g/mol
Exact Mass282.01
IUPAC Name6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCOc1ccc(C23SSN2CC(=O)NC3=O)cc1
InChIInChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)11-10(15)12-9(14)6-13(11)18-17-11/h2-5H,6H2,1H3,(H,12,14,15)
InChIKeyNFLIPAJVPBPJLP-UHFFFAOYSA-N
XLogP1.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione?
The IUPAC name of 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione (CID 90205453) is 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione is COc1ccc(C23SSN2CC(=O)NC3=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione?
The InChIKey is NFLIPAJVPBPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S2/c1-16-8-4-2-7(3-5-8)11-10(15)12-9(14)6-13(11)18-17-11/h2-5H,6H2,1H3,(H,12,14,15).
What are the key properties of 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione?
6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione has a molecular weight of 282.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-7,8-dithia-1,4-diazabicyclo[4.2.0]octane-3,5-dione is sourced from PubChem (CID 90205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).