4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate

C30H26N2O3S3 — CID 59961149

About 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 59961149) has the molecular formula C30H26N2O3S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 59961149
• Molecular Formula: C30H26N2O3S3
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.11
• IUPAC Name: 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: C[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])sc2ccc3ccccc3c21
• InChI: InChI=1S/C30H26N2O3S3/c1-31-28(37-27-16-13-22-11-5-6-12-24(22)30(27)31)20-29-32(17-7-8-18-38(33,34)35)25-19-23(14-15-26(25)36-29)21-9-3-2-4-10-21/h2-6,9-16,19-20H,7-8,17-18H2,1H3
• InChIKey: LLAGVFZDNOCFSF-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 59961149) is 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate is C[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])sc2ccc3ccccc3c21.

What is the InChIKey of 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is LLAGVFZDNOCFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S3/c1-31-28(37-27-16-13-22-11-5-6-12-24(22)30(27)31)20-29-32(17-7-8-18-38(33,34)35)25-19-23(14-15-26(25)36-29)21-9-3-2-4-10-21/h2-6,9-16,19-20H,7-8,17-18H2,1H3.

What are the key properties of 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate?

4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 558.75 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59961149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).