3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide

C21H16BrNO2S — CID 10812328

IUPAC3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide
SMILESC=CC[n+]1c(/C=C/c2coc3ccccc3c2=O)sc2ccccc21.[Br-]
InChIInChI=1S/C21H16NO2S.BrH/c1-2-13-22-17-8-4-6-10-19(17)25-20(22)12-11-15-14-24-18-9-5-3-7-16(18)21(15)23;/h2-12,14H,1,13H2;1H/q+1;/p-1/b12-11+;
InChIKeySINITWFQQMYDEO-CALJPSDSSA-M
MW426.34 g/mol
LogP1.66
Rot. Bonds4

About 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide

3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide (PubChem CID 10812328) has the molecular formula C21H16BrNO2S and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide.

Molecular Properties

Compound Name3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide
PubChem CID10812328
Molecular FormulaC21H16BrNO2S
Molecular Weight426.34 g/mol
Exact Mass425.01
IUPAC Name3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide
SMILESC=CC[n+]1c(/C=C/c2coc3ccccc3c2=O)sc2ccccc21.[Br-]
InChIInChI=1S/C21H16NO2S.BrH/c1-2-13-22-17-8-4-6-10-19(17)25-20(22)12-11-15-14-24-18-9-5-3-7-16(18)21(15)23;/h2-12,14H,1,13H2;1H/q+1;/p-1/b12-11+;
InChIKeySINITWFQQMYDEO-CALJPSDSSA-M
XLogP1.66
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide?
The IUPAC name of 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide (CID 10812328) is 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide.
What is the SMILES notation for 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide?
The canonical SMILES for 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide is C=CC[n+]1c(/C=C/c2coc3ccccc3c2=O)sc2ccccc21.[Br-].
What is the InChIKey of 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide?
The InChIKey is SINITWFQQMYDEO-CALJPSDSSA-M. The full InChI is InChI=1S/C21H16NO2S.BrH/c1-2-13-22-17-8-4-6-10-19(17)25-20(22)12-11-15-14-24-18-9-5-3-7-16(18)21(15)23;/h2-12,14H,1,13H2;1H/q+1;/p-1/b12-11+;.
What are the key properties of 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide?
3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide has a molecular weight of 426.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one bromide is sourced from PubChem (CID 10812328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).