4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate

C25H27ClN2O5S — CID 59943295

About 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 59943295) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 59943295
• Molecular Formula: C25H27ClN2O5S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.13
• IUPAC Name: 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CCC(/C=C1\Oc2ccc(Cl)cc2N1CC)=C\c1oc2ccccc2[n+]1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C25H27ClN2O5S/c1-3-18(15-24-27(4-2)21-17-19(26)11-12-23(21)33-24)16-25-28(13-7-8-14-34(29,30)31)20-9-5-6-10-22(20)32-25/h5-6,9-12,15-17H,3-4,7-8,13-14H2,1-2H3
• InChIKey: JVKJBAAZICICEU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 86.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate (CID 59943295) is 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate is CCC(/C=C1\Oc2ccc(Cl)cc2N1CC)=C\c1oc2ccccc2[n+]1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is JVKJBAAZICICEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-3-18(15-24-27(4-2)21-17-19(26)11-12-23(21)33-24)16-25-28(13-7-8-14-34(29,30)31)20-9-5-6-10-22(20)32-25/h5-6,9-12,15-17H,3-4,7-8,13-14H2,1-2H3.

What are the key properties of 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 503.02 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).