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

C18H17N3O6S2 — CID 6478379

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

3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 6478379) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 6478379
• Molecular Formula: C18H17N3O6S2
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.06
• IUPAC Name: 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: O=C1NC(=S)NC(=O)C1=C/C=C/C=C1/Oc2ccccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C18H17N3O6S2/c22-16-12(17(23)20-18(28)19-16)6-1-4-9-15-21(10-5-11-29(24,25)26)13-7-2-3-8-14(13)27-15/h1-4,6-9H,5,10-11H2,(H,24,25,26)(H2,19,20,22,23,28)/b4-1+,15-9+
• InChIKey: MKULAWCRIVPTGL-XUNUSPGDSA-N
• XLogP: 1.02
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
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-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 6478379) is 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=C1NC(=S)NC(=O)C1=C/C=C/C=C1/Oc2ccccc2N1CCCS(=O)(=O)O.

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

The InChIKey is MKULAWCRIVPTGL-XUNUSPGDSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c22-16-12(17(23)20-18(28)19-16)6-1-4-9-15-21(10-5-11-29(24,25)26)13-7-2-3-8-14(13)27-15/h1-4,6-9H,5,10-11H2,(H,24,25,26)(H2,19,20,22,23,28)/b4-1+,15-9+.

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

3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 435.48 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6478379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).