4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid

C36H40F3N4O5S4+ — CID 72591237

About 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid

4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 72591237) has the molecular formula C36H40F3N4O5S4+ and a molecular weight of 794.00 g/mol. Its IUPAC name is 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid
• PubChem CID: 72591237
• Molecular Formula: C36H40F3N4O5S4+
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.18
• IUPAC Name: 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid
• SMILES: CSc1ccc2c(c1)N(CCNC(=O)CCC(=O)O)C(=CC1=CC(=CC=Cc3sc4ccccc4[n+]3CCNS(=O)(=O)C(F)(F)F)CC(C)(C)C1)S2
• InChI: InChI=1S/C36H39F3N4O5S4/c1-35(2)22-24(7-6-10-32-42(27-8-4-5-9-29(27)50-32)18-16-41-52(47,48)36(37,38)39)19-25(23-35)20-33-43(17-15-40-31(44)13-14-34(45)46)28-21-26(49-3)11-12-30(28)51-33/h4-12,19-21,41H,13-18,22-23H2,1-3H3,(H-,40,44,45,46)/p+1
• InChIKey: QIOVEYGGRKMYSR-UHFFFAOYSA-O
• XLogP: 7.47
• TPSA: 119.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid (CID 72591237) is 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid is CSc1ccc2c(c1)N(CCNC(=O)CCC(=O)O)C(=CC1=CC(=CC=Cc3sc4ccccc4[n+]3CCNS(=O)(=O)C(F)(F)F)CC(C)(C)C1)S2.

What is the InChIKey of 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid?

The InChIKey is QIOVEYGGRKMYSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39F3N4O5S4/c1-35(2)22-24(7-6-10-32-42(27-8-4-5-9-29(27)50-32)18-16-41-52(47,48)36(37,38)39)19-25(23-35)20-33-43(17-15-40-31(44)13-14-34(45)46)28-21-26(49-3)11-12-30(28)51-33/h4-12,19-21,41H,13-18,22-23H2,1-3H3,(H-,40,44,45,46)/p+1.

What are the key properties of 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 794.00 g/mol, XLogP of 7.47, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5,5-dimethyl-3-[3-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-5-methylsulfanyl-1,3-benzothiazol-3-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 72591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).