3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C28H31N2O6S4+ — CID 6914448

About 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 6914448) has the molecular formula C28H31N2O6S4+ and a molecular weight of 619.83 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 6914448
• Molecular Formula: C28H31N2O6S4+
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.11
• IUPAC Name: 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C28H30N2O6S4/c1-4-18(14-25-29(10-11-31)21-16-19(35-2)6-7-23(21)38-25)15-26-30(9-5-13-40(32,33)34)27-24(39-26)17-22(36-3)20-8-12-37-28(20)27/h6-8,12,14-17,31H,4-5,9-11,13H2,1-3H3/p+1
• InChIKey: RCSARCBNXVHQQB-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 100.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	5.94
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-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 6914448) is 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is RCSARCBNXVHQQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O6S4/c1-4-18(14-25-29(10-11-31)21-16-19(35-2)6-7-23(21)38-25)15-26-30(9-5-13-40(32,33)34)27-24(39-26)17-22(36-3)20-8-12-37-28(20)27/h6-8,12,14-17,31H,4-5,9-11,13H2,1-3H3/p+1.

What are the key properties of 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 619.83 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6914448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).