3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C31H33N2O6S4+ — CID 6912497

About 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 6912497) has the molecular formula C31H33N2O6S4+ and a molecular weight of 657.88 g/mol. Its IUPAC name is 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 6912497
• Molecular Formula: C31H33N2O6S4+
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.12
• IUPAC Name: 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CC(/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C31H32N2O6S4/c1-22-10-12-28-26(18-22)32(14-6-16-42(34,35)36)30(40-28)19-23(2)20-31-33(15-7-17-43(37,38)39)27-21-25(11-13-29(27)41-31)24-8-4-3-5-9-24/h3-5,8-13,18-21H,6-7,14-17H2,1-2H3,(H-,34,35,36,37,38,39)/p+1
• InChIKey: CMBMLVSQZJNEBZ-UHFFFAOYSA-O
• XLogP: 6.58
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 6912497) is 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CC(/C=C1\Sc2ccc(C)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is CMBMLVSQZJNEBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N2O6S4/c1-22-10-12-28-26(18-22)32(14-6-16-42(34,35)36)30(40-28)19-23(2)20-31-33(15-7-17-43(37,38)39)27-21-25(11-13-29(27)41-31)24-8-4-3-5-9-24/h3-5,8-13,18-21H,6-7,14-17H2,1-2H3,(H-,34,35,36,37,38,39)/p+1.

What are the key properties of 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 657.88 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6912497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).