[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid

C33H34BF6N4O6S3+ — CID 167542620

IUPAC[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid
SMILESO=S(=O)(NCCCCN1C(=Cc2cc(-c3ccccc3)[n+](CCCCNS(=O)(=O)C(F)(F)F)c3ccccc23)Sc2ccc(B(O)O)cc21)C(F)(F)F
InChIInChI=1S/C33H34BF6N4O6S3/c35-32(36,37)52(47,48)41-16-6-8-18-43-27-13-5-4-12-26(27)24(20-28(43)23-10-2-1-3-11-23)21-31-44(19-9-7-17-42-53(49,50)33(38,39)40)29-22-25(34(45)46)14-15-30(29)51-31/h1-5,10-15,20-22,41-42,45-46H,6-9,16-19H2/q+1
InChIKeyBJSYSOKZEXQFGS-UHFFFAOYSA-N
MW803.66 g/mol
LogP4.82
Rot. Bonds15

About [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid

[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid (PubChem CID 167542620) has the molecular formula C33H34BF6N4O6S3+ and a molecular weight of 803.66 g/mol. Its IUPAC name is [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid
PubChem CID167542620
Molecular FormulaC33H34BF6N4O6S3+
Molecular Weight803.66 g/mol
Exact Mass803.16
IUPAC Name[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid
SMILESO=S(=O)(NCCCCN1C(=Cc2cc(-c3ccccc3)[n+](CCCCNS(=O)(=O)C(F)(F)F)c3ccccc23)Sc2ccc(B(O)O)cc21)C(F)(F)F
InChIInChI=1S/C33H34BF6N4O6S3/c35-32(36,37)52(47,48)41-16-6-8-18-43-27-13-5-4-12-26(27)24(20-28(43)23-10-2-1-3-11-23)21-31-44(19-9-7-17-42-53(49,50)33(38,39)40)29-22-25(34(45)46)14-15-30(29)51-31/h1-5,10-15,20-22,41-42,45-46H,6-9,16-19H2/q+1
InChIKeyBJSYSOKZEXQFGS-UHFFFAOYSA-N
XLogP4.82
TPSA139.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.66
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 44816876
2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54269624
4-[2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol
CID 167554905
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832345
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832362
3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 72573602
4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate
CID 18714680
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912497

Frequently Asked Questions

What is the IUPAC name of [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid?
The IUPAC name of [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid (CID 167542620) is [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid.
What is the SMILES notation for [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid?
The canonical SMILES for [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid is O=S(=O)(NCCCCN1C(=Cc2cc(-c3ccccc3)[n+](CCCCNS(=O)(=O)C(F)(F)F)c3ccccc23)Sc2ccc(B(O)O)cc21)C(F)(F)F.
What is the InChIKey of [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid?
The InChIKey is BJSYSOKZEXQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BF6N4O6S3/c35-32(36,37)52(47,48)41-16-6-8-18-43-27-13-5-4-12-26(27)24(20-28(43)23-10-2-1-3-11-23)21-31-44(19-9-7-17-42-53(49,50)33(38,39)40)29-22-25(34(45)46)14-15-30(29)51-31/h1-5,10-15,20-22,41-42,45-46H,6-9,16-19H2/q+1.
What are the key properties of [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid?
[2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid has a molecular weight of 803.66 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-phenyl-1-[4-(trifluoromethylsulfonylamino)butyl]quinolin-1-ium-4-yl]methylidene]-3-[4-(trifluoromethylsulfonylamino)butyl]-1,3-benzothiazol-5-yl]boronic acid is sourced from PubChem (CID 167542620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).