3-[2-[2-[[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-sulfonate

C28H30N2O6S4 — CID 3378441

About 3-[2-[2-[[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-sulfonate

3-[2-[2-[[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-sulfonate (PubChem CID 3378441) has the molecular formula C28H30N2O6S4 and a molecular weight of 618.82 g/mol. Its IUPAC name is 3-[2-[2-[[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-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[[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-sulfonate
• PubChem CID: 3378441
• Molecular Formula: C28H30N2O6S4
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.10
• IUPAC Name: 3-[2-[2-[[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-sulfonate
• SMILES: CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(OC)cc2N1CCO
• 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
• InChIKey: RCSARCBNXVHQQB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[[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-sulfonate?

The IUPAC name of 3-[2-[2-[[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-sulfonate (CID 3378441) is 3-[2-[2-[[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-sulfonate.

What is the SMILES notation for 3-[2-[2-[[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-sulfonate?

The canonical SMILES for 3-[2-[2-[[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-sulfonate is CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(OC)cc2N1CCO.

What is the InChIKey of 3-[2-[2-[[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-sulfonate?

The InChIKey is RCSARCBNXVHQQB-UHFFFAOYSA-N. 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.

What are the key properties of 3-[2-[2-[[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-sulfonate?

3-[2-[2-[[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-sulfonate has a molecular weight of 618.82 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[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-sulfonate is sourced from PubChem (CID 3378441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).