3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide

C18H18INOS — CID 2854883

IUPAC3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C=Cc2ccccc2OC)sc2ccccc21.[I-]
InChIInChI=1S/C18H18NOS.HI/c1-3-19-15-9-5-7-11-17(15)21-18(19)13-12-14-8-4-6-10-16(14)20-2;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLJXXSKCLMDSCCU-UHFFFAOYSA-M
MW423.32 g/mol
LogP1.39
Rot. Bonds4

About 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide

3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 2854883) has the molecular formula C18H18INOS and a molecular weight of 423.32 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
PubChem CID2854883
Molecular FormulaC18H18INOS
Molecular Weight423.32 g/mol
Exact Mass423.02
IUPAC Name3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C=Cc2ccccc2OC)sc2ccccc21.[I-]
InChIInChI=1S/C18H18NOS.HI/c1-3-19-15-9-5-7-11-17(15)21-18(19)13-12-14-8-4-6-10-16(14)20-2;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyLJXXSKCLMDSCCU-UHFFFAOYSA-M
XLogP1.39
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 161189474
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
CID 15064311
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
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide
CID 90474322

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide (CID 2854883) is 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide is CC[n+]1c(C=Cc2ccccc2OC)sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide?
The InChIKey is LJXXSKCLMDSCCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NOS.HI/c1-3-19-15-9-5-7-11-17(15)21-18(19)13-12-14-8-4-6-10-16(14)20-2;/h4-13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 423.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 2854883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).