ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide

C13H16BrNO3S — CID 11957310

IUPACethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21.[Br-]
InChIInChI=1S/C13H16NO3S.BrH/c1-4-17-13(15)8-14-9(2)18-12-6-5-10(16-3)7-11(12)14;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyFCNXPUHFTWXXNP-UHFFFAOYSA-M
MW346.25 g/mol
LogP-0.93
Rot. Bonds4

About ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide

ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide (PubChem CID 11957310) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
PubChem CID11957310
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Nameethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide
SMILESCCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21.[Br-]
InChIInChI=1S/C13H16NO3S.BrH/c1-4-17-13(15)8-14-9(2)18-12-6-5-10(16-3)7-11(12)14;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyFCNXPUHFTWXXNP-UHFFFAOYSA-M
XLogP-0.93
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)acetate
CID 15666157
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
CID 68879317
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
2-[1-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-ylsulfanyl]acetic acid bromide
CID 171152065
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
3-(5-methoxy-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 87924778
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
CID 171898169
ethyl 2-(2,7-dimethoxyanthracen-9-yl)acetate
CID 132539637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide (CID 11957310) is ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide is CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21.[Br-].
What is the InChIKey of ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
The InChIKey is FCNXPUHFTWXXNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO3S.BrH/c1-4-17-13(15)8-14-9(2)18-12-6-5-10(16-3)7-11(12)14;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide?
ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide has a molecular weight of 346.25 g/mol, XLogP of -0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 11957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).