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 iodide

C34H33IN2O2S — CID 88818921

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 iodide

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 iodide (PubChem CID 88818921) has the molecular formula C34H33IN2O2S and a molecular weight of 660.62 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 iodide.

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 iodide
• PubChem CID: 88818921
• Molecular Formula: C34H33IN2O2S
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.13
• 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 iodide
• SMILES: CCC(=CC1OC2=CC=C(c3ccccc3)SC2=[N+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CC.[I-]
• InChI: InChI=1S/C34H33N2O2S.HI/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;1H/q+1;/p-1
• InChIKey: XCYJRCYTGRKDQD-UHFFFAOYSA-M
• XLogP: 5.21
• TPSA: 24.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?

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 iodide (CID 88818921) 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 iodide.

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 iodide?

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 iodide is CCC(=CC1OC2=CC=C(c3ccccc3)SC2=[N+]1CC)C=C1Oc2ccc(-c3ccccc3)cc2N1CC.[I-].

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 iodide?

The InChIKey is XCYJRCYTGRKDQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O2S.HI/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;1H/q+1;/p-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 iodide?

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 iodide has a molecular weight of 660.62 g/mol, XLogP of 5.21, 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 iodide is sourced from PubChem (CID 88818921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).