3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C21H22Cl2N3O6S4+ — CID 177497065

About 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 177497065) has the molecular formula C21H22Cl2N3O6S4+ and a molecular weight of 611.60 g/mol. Its IUPAC name is 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 177497065
• Molecular Formula: C21H22Cl2N3O6S4+
• Molecular Weight: 611.60 g/mol
• Exact Mass: 609.98
• IUPAC Name: 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: [NH3+]OS(=O)(=O)CCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H22Cl2N3O6S4/c22-14-3-5-18-16(11-14)25(7-1-9-35(27,28)29)20(33-18)13-21-26(8-2-10-36(30,31)32-24)17-12-15(23)4-6-19(17)34-21/h3-6,11-13H,1-2,7-10H2,24H3/q+1
• InChIKey: DJSFCUWESZRUHE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 135.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 177497065) is 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is [NH3+]OS(=O)(=O)CCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is DJSFCUWESZRUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N3O6S4/c22-14-3-5-18-16(11-14)25(7-1-9-35(27,28)29)20(33-18)13-21-26(8-2-10-36(30,31)32-24)17-12-15(23)4-6-19(17)34-21/h3-6,11-13H,1-2,7-10H2,24H3/q+1.

What are the key properties of 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 611.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177497065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).