3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

C26H19ClN4O4S2 — CID 5470706

About 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (PubChem CID 5470706) has the molecular formula C26H19ClN4O4S2 and a molecular weight of 551.05 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
• PubChem CID: 5470706
• Molecular Formula: C26H19ClN4O4S2
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.05
• IUPAC Name: 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
• SMILES: O=C1C(Cl)C2(CC(/C=C/c3ccccc3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1
• InChI: InChI=1S/C26H19ClN4O4S2/c27-23-24(32)30(25-28-21-11-4-5-12-22(21)36-25)26(23)16-18(14-13-17-7-2-1-3-8-17)29-31(26)19-9-6-10-20(15-19)37(33,34)35/h1-15,23H,16H2,(H,33,34,35)/b14-13+
• InChIKey: ATBZTJLBWDORJQ-BUHFOSPRSA-N
• XLogP: 5.17
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (CID 5470706) is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.

What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is O=C1C(Cl)C2(CC(/C=C/c3ccccc3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1.

What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

The InChIKey is ATBZTJLBWDORJQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H19ClN4O4S2/c27-23-24(32)30(25-28-21-11-4-5-12-22(21)36-25)26(23)16-18(14-13-17-7-2-1-3-8-17)29-31(26)19-9-6-10-20(15-19)37(33,34)35/h1-15,23H,16H2,(H,33,34,35)/b14-13+.

What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid has a molecular weight of 551.05 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-2-oxo-6-[(E)-2-phenylethenyl]-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is sourced from PubChem (CID 5470706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).