2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium

C21H18N3S+ — CID 10764780

IUPAC2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium
SMILESC=CC[n+]1c(/C=C/c2ccc(-n3ccnc3)cc2)sc2ccccc21
InChIInChI=1S/C21H18N3S/c1-2-14-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-16-23/h2-13,15-16H,1,14H2/q+1
InChIKeyYGPBJRIFEUPBBP-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.73
Rot. Bonds5

About 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium

2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium (PubChem CID 10764780) has the molecular formula C21H18N3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium
PubChem CID10764780
Molecular FormulaC21H18N3S+
Molecular Weight344.46 g/mol
Exact Mass344.12
IUPAC Name2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium
SMILESC=CC[n+]1c(/C=C/c2ccc(-n3ccnc3)cc2)sc2ccccc21
InChIInChI=1S/C21H18N3S/c1-2-14-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-16-23/h2-13,15-16H,1,14H2/q+1
InChIKeyYGPBJRIFEUPBBP-UHFFFAOYSA-N
XLogP4.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.73
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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Related Compounds

2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
CID 10813553
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
3-(4-imidazol-1-ylphenyl)prop-2-enenitrile
CID 76913866
1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
1-(4-prop-2-enylphenyl)imidazole
CID 55274314
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10527694
2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 87598806
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-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium (CID 10764780) is 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium is C=CC[n+]1c(/C=C/c2ccc(-n3ccnc3)cc2)sc2ccccc21.
What is the InChIKey of 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium?
The InChIKey is YGPBJRIFEUPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3S/c1-2-14-24-19-5-3-4-6-20(19)25-21(24)12-9-17-7-10-18(11-8-17)23-15-13-22-16-23/h2-13,15-16H,1,14H2/q+1.
What are the key properties of 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium?
2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium has a molecular weight of 344.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 10764780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).