3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid

C28H35N3O6S2 — CID 6478399

About 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid (PubChem CID 6478399) has the molecular formula C28H35N3O6S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 6478399
• Molecular Formula: C28H35N3O6S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.20
• IUPAC Name: 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCCCN1C(=O)C(=C/C=C/C=C2/OC(c3ccccc3)=CN2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S
• InChI: InChI=1S/C28H35N3O6S2/c1-3-5-18-30-26(32)23(27(33)31(28(30)38)19-6-4-2)15-10-11-16-25-29(17-12-20-39(34,35)36)21-24(37-25)22-13-8-7-9-14-22/h7-11,13-16,21H,3-6,12,17-20H2,1-2H3,(H,34,35,36)/b11-10+,25-16+
• InChIKey: CGZMHAQAHDVDPH-WUJKDDKCSA-N
• XLogP: 4.47
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid (CID 6478399) is 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid is CCCCN1C(=O)C(=C/C=C/C=C2/OC(c3ccccc3)=CN2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S.

What is the InChIKey of 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is CGZMHAQAHDVDPH-WUJKDDKCSA-N. The full InChI is InChI=1S/C28H35N3O6S2/c1-3-5-18-30-26(32)23(27(33)31(28(30)38)19-6-4-2)15-10-11-16-25-29(17-12-20-39(34,35)36)21-24(37-25)22-13-8-7-9-14-22/h7-11,13-16,21H,3-6,12,17-20H2,1-2H3,(H,34,35,36)/b11-10+,25-16+.

What are the key properties of 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 573.74 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6478399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).