3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C26H25BrN2O4S3 — CID 20600412

About 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 20600412) has the molecular formula C26H25BrN2O4S3 and a molecular weight of 605.60 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 20600412
• Molecular Formula: C26H25BrN2O4S3
• Molecular Weight: 605.60 g/mol
• Exact Mass: 604.02
• IUPAC Name: 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc(Br)cc2N1CC)=C\c1sc2ccc3ccoc3c2[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C26H25BrN2O4S3/c1-3-17(14-23-28(4-2)20-16-19(27)7-9-21(20)34-23)15-24-29(11-5-13-36(30,31)32)25-22(35-24)8-6-18-10-12-33-26(18)25/h6-10,12,14-16H,3-5,11,13H2,1-2H3
• InChIKey: OSSXDFZQPSCYNN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 77.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 20600412) is 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(/C=C1\Sc2ccc(Br)cc2N1CC)=C\c1sc2ccc3ccoc3c2[n+]1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is OSSXDFZQPSCYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O4S3/c1-3-17(14-23-28(4-2)20-16-19(27)7-9-21(20)34-23)15-24-29(11-5-13-36(30,31)32)25-22(35-24)8-6-18-10-12-33-26(18)25/h6-10,12,14-16H,3-5,11,13H2,1-2H3.

What are the key properties of 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 605.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]furo[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20600412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).