3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate

C26H22N2O3S2 — CID 54375597

About 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate

3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate (PubChem CID 54375597) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate
• PubChem CID: 54375597
• Molecular Formula: C26H22N2O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.11
• IUPAC Name: 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate
• SMILES: C=C([O-])C[n+]1c(/C=C/C=C/C=C/C=C2/Sc3ccccc3N2CC(=O)O)sc2ccccc21
• InChI: InChI=1S/C26H22N2O3S2/c1-19(29)17-27-20-11-7-9-13-22(20)32-24(27)15-5-3-2-4-6-16-25-28(18-26(30)31)21-12-8-10-14-23(21)33-25/h2-16H,1,17-18H2,(H-,29,30,31)
• InChIKey: UWGUJWJAPIXQEE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate?

The IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate (CID 54375597) is 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate.

What is the SMILES notation for 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate?

The canonical SMILES for 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate is C=C([O-])C[n+]1c(/C=C/C=C/C=C/C=C2/Sc3ccccc3N2CC(=O)O)sc2ccccc21.

What is the InChIKey of 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate?

The InChIKey is UWGUJWJAPIXQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-19(29)17-27-20-11-7-9-13-22(20)32-24(27)15-5-3-2-4-6-16-25-28(18-26(30)31)21-12-8-10-14-23(21)33-25/h2-16H,1,17-18H2,(H-,29,30,31).

What are the key properties of 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate?

3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate has a molecular weight of 474.61 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E,7E)-7-[3-(carboxymethyl)-1,3-benzothiazol-2-ylidene]hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]prop-1-en-2-olate is sourced from PubChem (CID 54375597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).