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

C30H35N3O6S2 — CID 10009018

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

3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (PubChem CID 10009018) has the molecular formula C30H35N3O6S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 10009018
• Molecular Formula: C30H35N3O6S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.20
• IUPAC Name: 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
• SMILES: CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccc4ccccc4c3N2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S
• InChI: InChI=1S/C30H35N3O6S2/c1-3-5-18-32-28(34)24(29(35)33(30(32)40)19-6-4-2)14-9-10-15-26-31(20-11-21-41(36,37)38)27-23-13-8-7-12-22(23)16-17-25(27)39-26/h7-10,12-17H,3-6,11,18-21H2,1-2H3,(H,36,37,38)/b10-9+,26-15-
• InChIKey: CQNJKZKYABOISK-CQHVYDDXSA-N
• XLogP: 5.20
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	5.20
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-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid (CID 10009018) is 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is CCCCN1C(=O)C(=C/C=C/C=C2\Oc3ccc4ccccc4c3N2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S.

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

The InChIKey is CQNJKZKYABOISK-CQHVYDDXSA-N. The full InChI is InChI=1S/C30H35N3O6S2/c1-3-5-18-32-28(34)24(29(35)33(30(32)40)19-6-4-2)14-9-10-15-26-31(20-11-21-41(36,37)38)27-23-13-8-7-12-22(23)16-17-25(27)39-26/h7-10,12-17H,3-6,11,18-21H2,1-2H3,(H,36,37,38)/b10-9+,26-15-.

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

3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid has a molecular weight of 597.76 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 10009018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).