2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

C35H35ClN2O3S3 — CID 22057091

About 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate (PubChem CID 22057091) has the molecular formula C35H35ClN2O3S3 and a molecular weight of 663.33 g/mol. Its IUPAC name is 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
• PubChem CID: 22057091
• Molecular Formula: C35H35ClN2O3S3
• Molecular Weight: 663.33 g/mol
• Exact Mass: 662.15
• IUPAC Name: 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
• SMILES: CCC(/C=C1/CCCC(/C=C/c2sc3ccccc3[n+]2CC)=C1Cl)=C1/Nc2ccccc2S1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C28H27ClN2S2.C7H8O3S/c1-3-19(28-30-22-12-5-7-14-24(22)33-28)18-21-11-9-10-20(27(21)29)16-17-26-31(4-2)23-13-6-8-15-25(23)32-26;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-18H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: MGGLZGLXMPQIJJ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 73.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.33
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?

The IUPAC name of 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate (CID 22057091) is 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.

What is the SMILES notation for 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?

The canonical SMILES for 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate is CCC(/C=C1/CCCC(/C=C/c2sc3ccccc3[n+]2CC)=C1Cl)=C1/Nc2ccccc2S1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?

The InChIKey is MGGLZGLXMPQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2S2.C7H8O3S/c1-3-19(28-30-22-12-5-7-14-24(22)33-28)18-21-11-9-10-20(27(21)29)16-17-26-31(4-2)23-13-6-8-15-25(23)32-26;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-18H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate?

2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 663.33 g/mol, XLogP of 9.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3Z)-3-[(2E)-2-(3H-1,3-benzothiazol-2-ylidene)butylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 22057091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).