2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide

C15H20BrNO2S — CID 44658078

IUPAC2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
SMILESCCO/C(C)=C/c1sc2ccc(OC)cc2[n+]1CC.[Br-]
InChIInChI=1S/C15H20NO2S.BrH/c1-5-16-13-10-12(17-4)7-8-14(13)19-15(16)9-11(3)18-6-2;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1/b11-9+;
InChIKeyYXMVBEHRMKLRQN-LBEJWNQZSA-M
MW358.30 g/mol
LogP0.62
Rot. Bonds5

About 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide

2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide (PubChem CID 44658078) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
PubChem CID44658078
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
SMILESCCO/C(C)=C/c1sc2ccc(OC)cc2[n+]1CC.[Br-]
InChIInChI=1S/C15H20NO2S.BrH/c1-5-16-13-10-12(17-4)7-8-14(13)19-15(16)9-11(3)18-6-2;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1/b11-9+;
InChIKeyYXMVBEHRMKLRQN-LBEJWNQZSA-M
XLogP0.62
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
CID 171152065
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
CID 11957310
3-ethyl-5-methoxy-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 742557
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
CID 90477003
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
3-ethyl-5-methoxy-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
CID 6610596
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868
3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide (CID 44658078) is 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide is CCO/C(C)=C/c1sc2ccc(OC)cc2[n+]1CC.[Br-].
What is the InChIKey of 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide?
The InChIKey is YXMVBEHRMKLRQN-LBEJWNQZSA-M. The full InChI is InChI=1S/C15H20NO2S.BrH/c1-5-16-13-10-12(17-4)7-8-14(13)19-15(16)9-11(3)18-6-2;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1/b11-9+;.
What are the key properties of 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide?
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide has a molecular weight of 358.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 44658078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).