4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C34H33N2O7S3+ — CID 59886181

About 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 59886181) has the molecular formula C34H33N2O7S3+ and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59886181
• Molecular Formula: C34H33N2O7S3+
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.14
• IUPAC Name: 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C34H32N2O7S3/c1-2-24(21-33-36(23-46(40,41)42)34-28-13-7-6-12-26(28)15-17-31(34)44-33)20-32-35(18-8-9-19-45(37,38)39)29-22-27(14-16-30(29)43-32)25-10-4-3-5-11-25/h3-7,10-17,20-22H,2,8-9,18-19,23H2,1H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: XFZOVXGQIMMNFJ-UHFFFAOYSA-O
• XLogP: 7.06
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 59886181) is 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is XFZOVXGQIMMNFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32N2O7S3/c1-2-24(21-33-36(23-46(40,41)42)34-28-13-7-6-12-26(28)15-17-31(34)44-33)20-32-35(18-8-9-19-45(37,38)39)29-22-27(14-16-30(29)43-32)25-10-4-3-5-11-25/h3-7,10-17,20-22H,2,8-9,18-19,23H2,1H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 677.85 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59886181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).