3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

C24H26N2O3S2Se — CID 4183764

About 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 4183764) has the molecular formula C24H26N2O3S2Se and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 4183764
• Molecular Formula: C24H26N2O3S2Se
• Molecular Weight: 533.58 g/mol
• Exact Mass: 534.06
• IUPAC Name: 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1[se]c2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CC
• InChI: InChI=1S/C24H26N2O3S2Se/c1-3-18(16-23-25(4-2)19-10-5-7-12-21(19)30-23)17-24-26(14-9-15-31(27,28)29)20-11-6-8-13-22(20)32-24/h5-8,10-13,16-17H,3-4,9,14-15H2,1-2H3
• InChIKey: HDLHQQFONUMMFG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 64.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (CID 4183764) is 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1[se]c2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CC.

What is the InChIKey of 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is HDLHQQFONUMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2Se/c1-3-18(16-23-25(4-2)19-10-5-7-12-21(19)30-23)17-24-26(14-9-15-31(27,28)29)20-11-6-8-13-22(20)32-24/h5-8,10-13,16-17H,3-4,9,14-15H2,1-2H3.

What are the key properties of 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 533.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 4183764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).