4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate

C29H33F2N3O6S4 — CID 59883255

About 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 59883255) has the molecular formula C29H33F2N3O6S4 and a molecular weight of 685.86 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 59883255
• Molecular Formula: C29H33F2N3O6S4
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.12
• IUPAC Name: 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: CCC(=C/c1sc2ccc(F)cc2[n+]1CCCC(=O)NS(=O)(=O)CC)/C=C1\Sc2ccc(F)cc2N1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C29H33F2N3O6S4/c1-3-20(16-28-33(13-5-6-15-44(38,39)40)23-18-21(30)9-11-25(23)41-28)17-29-34(24-19-22(31)10-12-26(24)42-29)14-7-8-27(35)32-43(36,37)4-2/h9-12,16-19H,3-8,13-15H2,1-2H3,(H-,32,35,38,39,40)
• InChIKey: MZWDXSNRMCRQKT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 59883255) is 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCC(=C/c1sc2ccc(F)cc2[n+]1CCCC(=O)NS(=O)(=O)CC)/C=C1\Sc2ccc(F)cc2N1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is MZWDXSNRMCRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O6S4/c1-3-20(16-28-33(13-5-6-15-44(38,39)40)23-18-21(30)9-11-25(23)41-28)17-29-34(24-19-22(31)10-12-26(24)42-29)14-7-8-27(35)32-43(36,37)4-2/h9-12,16-19H,3-8,13-15H2,1-2H3,(H-,32,35,38,39,40).

What are the key properties of 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate?

4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 685.86 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2Z)-2-[[3-[4-(ethylsulfonylamino)-4-oxobutyl]-5-fluoro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-fluoro-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59883255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).