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

C27H35N3O7S2 — CID 6478402

About 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 6478402) has the molecular formula C27H35N3O7S2 and a molecular weight of 577.73 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-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 6478402
• Molecular Formula: C27H35N3O7S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.19
• IUPAC Name: 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCCCN1C(=O)C(=C/C=C/C=C2/Oc3ccc(OC)cc3N2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S
• InChI: InChI=1S/C27H35N3O7S2/c1-4-6-15-29-25(31)21(26(32)30(27(29)38)16-7-5-2)11-8-9-12-24-28(17-10-18-39(33,34)35)22-19-20(36-3)13-14-23(22)37-24/h8-9,11-14,19H,4-7,10,15-18H2,1-3H3,(H,33,34,35)/b9-8+,24-12+
• InChIKey: QYWWGNLZAXZTTA-DDCKGDAVSA-N
• XLogP: 4.05
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 6478402) is 3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCCCN1C(=O)C(=C/C=C/C=C2/Oc3ccc(OC)cc3N2CCCS(=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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is QYWWGNLZAXZTTA-DDCKGDAVSA-N. The full InChI is InChI=1S/C27H35N3O7S2/c1-4-6-15-29-25(31)21(26(32)30(27(29)38)16-7-5-2)11-8-9-12-24-28(17-10-18-39(33,34)35)22-19-20(36-3)13-14-23(22)37-24/h8-9,11-14,19H,4-7,10,15-18H2,1-3H3,(H,33,34,35)/b9-8+,24-12+.

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-methoxy-1,3-benzoxazol-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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 577.73 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6478402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).