5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione

C23H18N2O4S — CID 24945331

IUPAC5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(Sc3ccccc3C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-29-16-10-6-14(7-11-16)15-8-12-17(13-9-15)30-19-5-3-2-4-18(19)20-21(26)24-23(28)25-22(20)27/h2-13,20H,1H3,(H2,24,25,26,27,28)
InChIKeyLYYRVYNSUCVGHR-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.96
Rot. Bonds5

About 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione

5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 24945331) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione
PubChem CID24945331
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(Sc3ccccc3C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-29-16-10-6-14(7-11-16)15-8-12-17(13-9-15)30-19-5-3-2-4-18(19)20-21(26)24-23(28)25-22(20)27/h2-13,20H,1H3,(H2,24,25,26,27,28)
InChIKeyLYYRVYNSUCVGHR-UHFFFAOYSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione (CID 24945331) is 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione is COc1ccc(-c2ccc(Sc3ccccc3C3C(=O)NC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LYYRVYNSUCVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-29-16-10-6-14(7-11-16)15-8-12-17(13-9-15)30-19-5-3-2-4-18(19)20-21(26)24-23(28)25-22(20)27/h2-13,20H,1H3,(H2,24,25,26,27,28).
What are the key properties of 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione?
5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 418.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).