3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C28H37N2O7S2+ — CID 100953283

IUPAC3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(C=Cc2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)sc2ccccc21
InChIInChI=1S/C28H36N2O7S2/c31-39(32,33)23-3-12-30-26-4-1-2-5-27(26)38-28(30)11-8-24-6-9-25(10-7-24)29-13-15-34-17-19-36-21-22-37-20-18-35-16-14-29/h1-2,4-11H,3,12-23H2/p+1
InChIKeyUDPKNMLPFPJNHZ-UHFFFAOYSA-O
MW577.75 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 100953283) has the molecular formula C28H37N2O7S2+ and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID100953283
Molecular FormulaC28H37N2O7S2+
Molecular Weight577.75 g/mol
Exact Mass577.20
IUPAC Name3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(C=Cc2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)sc2ccccc21
InChIInChI=1S/C28H36N2O7S2/c31-39(32,33)23-3-12-30-26-4-1-2-5-27(26)38-28(30)11-8-24-6-9-25(10-7-24)29-13-15-34-17-19-36-21-22-37-20-18-35-16-14-29/h1-2,4-11H,3,12-23H2/p+1
InChIKeyUDPKNMLPFPJNHZ-UHFFFAOYSA-O
XLogP1.89
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 22331886
4-[2-[(E)-2-(2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 177493447
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium
CID 10653744
3-[2-[(E)-2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 135874996
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 11871459
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 122581188
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 100953283) is 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(C=Cc2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)sc2ccccc21.
What is the InChIKey of 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is UDPKNMLPFPJNHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N2O7S2/c31-39(32,33)23-3-12-30-26-4-1-2-5-27(26)38-28(30)11-8-24-6-9-25(10-7-24)29-13-15-34-17-19-36-21-22-37-20-18-35-16-14-29/h1-2,4-11H,3,12-23H2/p+1.
What are the key properties of 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 577.75 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(1,4,7,10-tetraoxa-13-azoniacyclopentadec-13-yl)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 100953283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).