5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

C29H30N4O7S2 — CID 88907109

About 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 88907109) has the molecular formula C29H30N4O7S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 88907109
• Molecular Formula: C29H30N4O7S2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.16
• IUPAC Name: 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(=C/C=C/C=C(c2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccc(N3CCS(=O)(=O)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C29H30N4O7S2/c34-27-26(28(35)31-29(36)30-27)4-2-1-3-25(21-5-9-23(10-6-21)32-13-17-41(37,38)18-14-32)22-7-11-24(12-8-22)33-15-19-42(39,40)20-16-33/h1-12H,13-20H2,(H2,30,31,34,35,36)/b2-1+
• InChIKey: SJTURSAYUFLNAE-OWOJBTEDSA-N
• XLogP: 1.44
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (CID 88907109) is 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C=C(c2ccc(N3CCS(=O)(=O)CC3)cc2)c2ccc(N3CCS(=O)(=O)CC3)cc2)C(=O)N1.

What is the InChIKey of 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is SJTURSAYUFLNAE-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H30N4O7S2/c34-27-26(28(35)31-29(36)30-27)4-2-1-3-25(21-5-9-23(10-6-21)32-13-17-41(37,38)18-14-32)22-7-11-24(12-8-22)33-15-19-42(39,40)20-16-33/h1-12H,13-20H2,(H2,30,31,34,35,36)/b2-1+.

What are the key properties of 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?

5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 610.71 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-5,5-bis[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 88907109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).