2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate

C14H18ClNO6S — CID 90477003

IUPAC2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
SMILESCCO/C(C)=C/c1sc2ccccc2[n+]1CCO.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18NO2S.ClHO4/c1-3-17-11(2)10-14-15(8-9-16)12-6-4-5-7-13(12)18-14;2-1(3,4)5/h4-7,10,16H,3,8-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/b11-10+;
InChIKeyVMUDYVOTMLFICS-ASTDGNLGSA-M
MW363.82 g/mol
LogP-2.18
Rot. Bonds5

About 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate

2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate (PubChem CID 90477003) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate.

Molecular Properties

Compound Name2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
PubChem CID90477003
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
SMILESCCO/C(C)=C/c1sc2ccccc2[n+]1CCO.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18NO2S.ClHO4/c1-3-17-11(2)10-14-15(8-9-16)12-6-4-5-7-13(12)18-14;2-1(3,4)5/h4-7,10,16H,3,8-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/b11-10+;
InChIKeyVMUDYVOTMLFICS-ASTDGNLGSA-M
XLogP-2.18
TPSA125.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074
3-[2-(2-ethoxyprop-1-enyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 2828808
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
2-[(2Z)-2-[(2E)-2-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]ethanol
CID 22310324
2-[2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanol iodide
CID 146051099
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate?
The IUPAC name of 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate (CID 90477003) is 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate.
What is the SMILES notation for 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate?
The canonical SMILES for 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate is CCO/C(C)=C/c1sc2ccccc2[n+]1CCO.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate?
The InChIKey is VMUDYVOTMLFICS-ASTDGNLGSA-M. The full InChI is InChI=1S/C14H18NO2S.ClHO4/c1-3-17-11(2)10-14-15(8-9-16)12-6-4-5-7-13(12)18-14;2-1(3,4)5/h4-7,10,16H,3,8-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/b11-10+;.
What are the key properties of 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate?
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate has a molecular weight of 363.82 g/mol, XLogP of -2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate is sourced from PubChem (CID 90477003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).