3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C28H34N2O8S4 — CID 58601226

About 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 58601226) has the molecular formula C28H34N2O8S4 and a molecular weight of 654.85 g/mol. Its IUPAC name is 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 58601226
• Molecular Formula: C28H34N2O8S4
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.12
• IUPAC Name: 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=C/c1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(OC)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C28H34N2O8S4/c1-5-20(15-27-30(11-7-13-42(34,35)36)23-17-21(37-3)8-9-25(23)39-27)16-28-29(10-6-12-41(31,32)33)22-14-19(2)24(38-4)18-26(22)40-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36)
• InChIKey: OUPYTJMOLQPTTA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 137.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	4.97
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-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 58601226) is 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=C/c1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(OC)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is OUPYTJMOLQPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8S4/c1-5-20(15-27-30(11-7-13-42(34,35)36)23-17-21(37-3)8-9-25(23)39-27)16-28-29(10-6-12-41(31,32)33)22-14-19(2)24(38-4)18-26(22)40-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36).

What are the key properties of 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 654.85 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methoxy-2-[(Z)-2-[(E)-[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58601226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).