3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium

C34H33N2O2S+ — CID 54025546

About 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium

3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium (PubChem CID 54025546) has the molecular formula C34H33N2O2S+ and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium
• PubChem CID: 54025546
• Molecular Formula: C34H33N2O2S+
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium
• SMILES: CCC(=CC1OC2=CC=C(c3ccccc3)SC2=[N+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CC
• InChI: InChI=1S/C34H33N2O2S/c1-4-24(21-32-35(5-2)28-23-27(17-18-29(28)37-32)25-13-9-7-10-14-25)22-33-36(6-3)34-30(38-33)19-20-31(39-34)26-15-11-8-12-16-26/h7-23,33H,4-6H2,1-3H3/q+1
• InChIKey: LBXINYSBGSEUGK-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 24.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium?

The IUPAC name of 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium (CID 54025546) is 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium.

What is the SMILES notation for 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium?

The canonical SMILES for 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium is CCC(=CC1OC2=CC=C(c3ccccc3)SC2=[N+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CC.

What is the InChIKey of 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium?

The InChIKey is LBXINYSBGSEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O2S/c1-4-24(21-32-35(5-2)28-23-27(17-18-29(28)37-32)25-13-9-7-10-14-25)22-33-36(6-3)34-30(38-33)19-20-31(39-34)26-15-11-8-12-16-26/h7-23,33H,4-6H2,1-3H3/q+1.

What are the key properties of 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium?

3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium has a molecular weight of 533.72 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium is sourced from PubChem (CID 54025546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).