ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate

C30H31N2O4S2+ — CID 23526006

About ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate (PubChem CID 23526006) has the molecular formula C30H31N2O4S2+ and a molecular weight of 547.72 g/mol. Its IUPAC name is ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 23526006
• Molecular Formula: C30H31N2O4S2+
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.17
• IUPAC Name: ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCN1/C(=C\C=C\C=C\C=C\c2sc3ccccc3[n+]2CC(=O)OCC)Sc2ccccc21
• InChI: InChI=1S/C30H31N2O4S2/c1-3-35-29(33)20-21-31-23-14-10-12-16-25(23)37-27(31)18-8-6-5-7-9-19-28-32(22-30(34)36-4-2)24-15-11-13-17-26(24)38-28/h5-19H,3-4,20-22H2,1-2H3/q+1
• InChIKey: BRSLTIFLVYLJQK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 59.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate (CID 23526006) is ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCN1/C(=C\C=C\C=C\C=C\c2sc3ccccc3[n+]2CC(=O)OCC)Sc2ccccc21.

What is the InChIKey of ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is BRSLTIFLVYLJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O4S2/c1-3-35-29(33)20-21-31-23-14-10-12-16-25(23)37-27(31)18-8-6-5-7-9-19-28-32(22-30(34)36-4-2)24-15-11-13-17-26(24)38-28/h5-19H,3-4,20-22H2,1-2H3/q+1.

What are the key properties of ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate?

ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 547.72 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 23526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).