[5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene

C77H92Br2Cl3N9O18S12 — CID 90840243

About [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene

[5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene (PubChem CID 90840243) has the molecular formula C77H92Br2Cl3N9O18S12 and a molecular weight of 2082.60 g/mol. Its IUPAC name is [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene.

Molecular Properties

• Compound Name: [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene
• PubChem CID: 90840243
• Molecular Formula: C77H92Br2Cl3N9O18S12
• Molecular Weight: 2082.60 g/mol
• Exact Mass: 2077.06
• IUPAC Name: [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene
• SMILES: C=C.C=C.CCCC.CCCC.CCCC.CCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Br)cc3[n+]2CS(=O)(=O)[O-])Sc2ccc(Br)cc21.CCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Cl)cc3[n+]2CS(=O)(=O)[O-])Sc2ccc(Cl)cc21.CCNOS(=O)(=O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CS(=O)(=O)[O-])sc2ccc3ccccc3c21
• InChI: InChI=1S/C23H20ClN3O6S4.C19H17Br2N3O6S4.C19H17Cl2N3O6S4.3C4H10.2C2H4/c1-2-25-33-37(31,32)14-27-22(35-20-9-7-15-5-3-4-6-17(15)23(20)27)12-21-26(13-36(28,29)30)18-11-16(24)8-10-19(18)34-21;2*1-2-22-30-34(28,29)11-24-15-8-13(21)4-6-17(15)32-19(24)9-18-23(10-33(25,26)27)14-7-12(20)3-5-16(14)31-18;3*1-3-4-2;2*1-2/h3-12,25H,2,13-14H2,1H3;2*3-9,22H,2,10-11H2,1H3;3*3-4H2,1-2H3;2*1-2H2
• InChIKey: RKGZGIVQIAEEPA-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 359.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.60
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene?

The IUPAC name of [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene (CID 90840243) is [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene.

What is the SMILES notation for [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene?

The canonical SMILES for [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene is C=C.C=C.CCCC.CCCC.CCCC.CCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Br)cc3[n+]2CS(=O)(=O)[O-])Sc2ccc(Br)cc21.CCNOS(=O)(=O)CN1C(=Cc2sc3ccc(Cl)cc3[n+]2CS(=O)(=O)[O-])Sc2ccc(Cl)cc21.CCNOS(=O)(=O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CS(=O)(=O)[O-])sc2ccc3ccccc3c21.

What is the InChIKey of [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene?

The InChIKey is RKGZGIVQIAEEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O6S4.C19H17Br2N3O6S4.C19H17Cl2N3O6S4.3C4H10.2C2H4/c1-2-25-33-37(31,32)14-27-22(35-20-9-7-15-5-3-4-6-17(15)23(20)27)12-21-26(13-36(28,29)30)18-11-16(24)8-10-19(18)34-21;2*1-2-22-30-34(28,29)11-24-15-8-13(21)4-6-17(15)32-19(24)9-18-23(10-33(25,26)27)14-7-12(20)3-5-16(14)31-18;3*1-3-4-2;2*1-2/h3-12,25H,2,13-14H2,1H3;2*3-9,22H,2,10-11H2,1H3;3*3-4H2,1-2H3;2*1-2H2.

What are the key properties of [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene?

[5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene has a molecular weight of 2082.60 g/mol, XLogP of 18.95, 27 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[[5-bromo-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;butane;[5-chloro-2-[[5-chloro-3-(ethylaminooxysulfonylmethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[[1-(ethylaminooxysulfonylmethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonate;ethene is sourced from PubChem (CID 90840243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).