3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C32H33N2O7S5+ — CID 15404339

About 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 15404339) has the molecular formula C32H33N2O7S5+ and a molecular weight of 717.96 g/mol. Its IUPAC name is 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 15404339
• Molecular Formula: C32H33N2O7S5+
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.09
• IUPAC Name: 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C32H32N2O7S5/c1-3-21(18-28-33(13-6-16-45(35,36)37)30-23-9-5-4-8-22(23)10-11-26(30)43-28)19-29-34(14-7-17-46(38,39)40)31-27(44-29)20-25(41-2)24-12-15-42-32(24)31/h4-5,8-12,15,18-20H,3,6-7,13-14,16-17H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
• InChIKey: HDUGYXYQNWLDBG-UHFFFAOYSA-O
• XLogP: 7.37
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 15404339) is 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is HDUGYXYQNWLDBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N2O7S5/c1-3-21(18-28-33(13-6-16-45(35,36)37)30-23-9-5-4-8-22(23)10-11-26(30)43-28)19-29-34(14-7-17-46(38,39)40)31-27(44-29)20-25(41-2)24-12-15-42-32(24)31/h4-5,8-12,15,18-20H,3,6-7,13-14,16-17H2,1-2H3,(H-,35,36,37,38,39,40)/p+1.

What are the key properties of 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 717.96 g/mol, XLogP of 7.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-methoxy-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 15404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).