[2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium

C25H27N3O5S+2 — CID 59039953

About [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium

[2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium (PubChem CID 59039953) has the molecular formula C25H27N3O5S+2 and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium
• PubChem CID: 59039953
• Molecular Formula: C25H27N3O5S+2
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.17
• IUPAC Name: [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium
• SMILES: CCC(/C=C1\Oc2ccc(C)cc2N1CC)=C\c1oc2ccccc2[n+]1CC(=O)[N+](=O)OSC
• InChI: InChI=1S/C25H27N3O5S/c1-5-18(14-24-26(6-2)20-13-17(3)11-12-22(20)32-24)15-25-27(16-23(29)28(30)33-34-4)19-9-7-8-10-21(19)31-25/h7-15H,5-6,16H2,1-4H3/q+2
• InChIKey: XGNJWEWPSQXJRB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 75.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium?

The IUPAC name of [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium (CID 59039953) is [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium.

What is the SMILES notation for [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium?

The canonical SMILES for [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium is CCC(/C=C1\Oc2ccc(C)cc2N1CC)=C\c1oc2ccccc2[n+]1CC(=O)[N+](=O)OSC.

What is the InChIKey of [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium?

The InChIKey is XGNJWEWPSQXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-5-18(14-24-26(6-2)20-13-17(3)11-12-22(20)32-24)15-25-27(16-23(29)28(30)33-34-4)19-9-7-8-10-21(19)31-25/h7-15H,5-6,16H2,1-4H3/q+2.

What are the key properties of [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium?

[2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium has a molecular weight of 481.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]-methylsulfanyloxy-oxoazanium is sourced from PubChem (CID 59039953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).