[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

C26H27N2O6S4+ — CID 89253827

About [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (PubChem CID 89253827) has the molecular formula C26H27N2O6S4+ and a molecular weight of 591.78 g/mol. Its IUPAC name is [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• PubChem CID: 89253827
• Molecular Formula: C26H27N2O6S4+
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.07
• IUPAC Name: [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• SMILES: CC1(C)CC(/C=C2\Sc3ccccc3N2CS(=O)(=O)O)=C/C(=C/c2sc3ccccc3[n+]2CS(=O)(=O)O)C1
• InChI: InChI=1S/C26H26N2O6S4/c1-26(2)14-18(12-24-27(16-37(29,30)31)20-7-3-5-9-22(20)35-24)11-19(15-26)13-25-28(17-38(32,33)34)21-8-4-6-10-23(21)36-25/h3-13H,14-17H2,1-2H3,(H-,29,30,31,32,33,34)/p+1
• InChIKey: YBGXXPURDCEHDH-UHFFFAOYSA-O
• XLogP: 5.46
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The IUPAC name of [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (CID 89253827) is [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

What is the SMILES notation for [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The canonical SMILES for [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is CC1(C)CC(/C=C2\Sc3ccccc3N2CS(=O)(=O)O)=C/C(=C/c2sc3ccccc3[n+]2CS(=O)(=O)O)C1.

What is the InChIKey of [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The InChIKey is YBGXXPURDCEHDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O6S4/c1-26(2)14-18(12-24-27(16-37(29,30)31)20-7-3-5-9-22(20)35-24)11-19(15-26)13-25-28(17-38(32,33)34)21-8-4-6-10-23(21)36-25/h3-13H,14-17H2,1-2H3,(H-,29,30,31,32,33,34)/p+1.

What are the key properties of [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

[(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid has a molecular weight of 591.78 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[[(3E)-5,5-dimethyl-3-[[3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 89253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).