5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium

C14H17ClNOS+ — CID 54403868

IUPAC5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
SMILESCCC(=Cc1sc2ccc(Cl)cc2[n+]1CC)OC
InChIInChI=1S/C14H17ClNOS/c1-4-11(17-3)9-14-16(5-2)12-8-10(15)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/q+1
InChIKeyVPHOGZJGSPUNCG-UHFFFAOYSA-N
MW282.82 g/mol
LogP4.26
Rot. Bonds4

About 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium

5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium (PubChem CID 54403868) has the molecular formula C14H17ClNOS+ and a molecular weight of 282.82 g/mol. Its IUPAC name is 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
PubChem CID54403868
Molecular FormulaC14H17ClNOS+
Molecular Weight282.82 g/mol
Exact Mass282.07
IUPAC Name5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
SMILESCCC(=Cc1sc2ccc(Cl)cc2[n+]1CC)OC
InChIInChI=1S/C14H17ClNOS/c1-4-11(17-3)9-14-16(5-2)12-8-10(15)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/q+1
InChIKeyVPHOGZJGSPUNCG-UHFFFAOYSA-N
XLogP4.26
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
CID 88704097
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
CID 126476173
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-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
(2Z)-5-chloro-2-[(Z)-5-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-3-ethyl-1,3-benzothiazole iodide
CID 5469246
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
2-[N-(2-amino-2-oxoethyl)-4-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 21362086
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium (CID 54403868) is 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CC)OC.
What is the InChIKey of 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium?
The InChIKey is VPHOGZJGSPUNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClNOS/c1-4-11(17-3)9-14-16(5-2)12-8-10(15)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/q+1.
What are the key properties of 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium?
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium has a molecular weight of 282.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 54403868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).