5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H19ClN2O5S2 — CID 90955484

About 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90955484) has the molecular formula C27H19ClN2O5S2 and a molecular weight of 551.05 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90955484
• Molecular Formula: C27H19ClN2O5S2
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.04
• IUPAC Name: 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(OCC2=COC(Cl)S2)cc1
• InChI: InChI=1S/C27H19ClN2O5S2/c28-26-34-16-22(37-26)15-33-19-10-6-17(7-11-19)14-23-24(31)29-27(36)30(25(23)32)18-8-12-21(13-9-18)35-20-4-2-1-3-5-20/h1-14,16,26H,15H2,(H,29,31,36)
• InChIKey: YNGYGJAEEPIBFR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90955484) is 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(OCC2=COC(Cl)S2)cc1.

What is the InChIKey of 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YNGYGJAEEPIBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O5S2/c28-26-34-16-22(37-26)15-33-19-10-6-17(7-11-19)14-23-24(31)29-27(36)30(25(23)32)18-8-12-21(13-9-18)35-20-4-2-1-3-5-20/h1-14,16,26H,15H2,(H,29,31,36).

What are the key properties of 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 551.05 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chloro-1,3-oxathiol-4-yl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90955484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).