3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C21H19FNO4S3+ — CID 3586774

IUPAC3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1cc2sc(C=Cc3cccc(F)c3)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C21H18FNO4S3/c1-27-17-13-18-20(21-16(17)8-10-28-21)23(9-3-11-30(24,25)26)19(29-18)7-6-14-4-2-5-15(22)12-14/h2,4-8,10,12-13H,3,9,11H2,1H3/p+1
InChIKeyNWGRNFUCJMJJTB-UHFFFAOYSA-O
MW464.59 g/mol
LogP5.00
Rot. Bonds7

About 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 3586774) has the molecular formula C21H19FNO4S3+ and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID3586774
Molecular FormulaC21H19FNO4S3+
Molecular Weight464.59 g/mol
Exact Mass464.05
IUPAC Name3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1cc2sc(C=Cc3cccc(F)c3)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C21H18FNO4S3/c1-27-17-13-18-20(21-16(17)8-10-28-21)23(9-3-11-30(24,25)26)19(29-18)7-6-14-4-2-5-15(22)12-14/h2,4-8,10,12-13H,3,9,11H2,1H3/p+1
InChIKeyNWGRNFUCJMJJTB-UHFFFAOYSA-O
XLogP5.00
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 3586774) is 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is COc1cc2sc(C=Cc3cccc(F)c3)[n+](CCCS(=O)(=O)O)c2c2sccc12.
What is the InChIKey of 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is NWGRNFUCJMJJTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18FNO4S3/c1-27-17-13-18-20(21-16(17)8-10-28-21)23(9-3-11-30(24,25)26)19(29-18)7-6-14-4-2-5-15(22)12-14/h2,4-8,10,12-13H,3,9,11H2,1H3/p+1.
What are the key properties of 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 464.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-fluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3586774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).