3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C24H23Cl2N2O6S4- — CID 20751201

About 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20751201) has the molecular formula C24H23Cl2N2O6S4- and a molecular weight of 634.63 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 20751201
• Molecular Formula: C24H23Cl2N2O6S4-
• Molecular Weight: 634.63 g/mol
• Exact Mass: 632.98
• IUPAC Name: 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C24H24Cl2N2O6S4/c1-16(12-23-27(8-2-10-37(29,30)31)19-14-17(25)4-6-21(19)35-23)13-24-28(9-3-11-38(32,33)34)20-15-18(26)5-7-22(20)36-24/h4-7,12-15H,2-3,8-11H2,1H3,(H-,29,30,31,32,33,34)/p-1
• InChIKey: YZTBWQRVOVLKLW-UHFFFAOYSA-M
• XLogP: 5.22
• TPSA: 121.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
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-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20751201) is 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is YZTBWQRVOVLKLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24Cl2N2O6S4/c1-16(12-23-27(8-2-10-37(29,30)31)19-14-17(25)4-6-21(19)35-23)13-24-28(9-3-11-38(32,33)34)20-15-18(26)5-7-22(20)36-24/h4-7,12-15H,2-3,8-11H2,1H3,(H-,29,30,31,32,33,34)/p-1.

What are the key properties of 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 634.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20751201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).