[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate

C18H18NO3S+ — CID 68879317

IUPAC[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
SMILESCOc1cccc(C[n+]2c(C)sc3ccc(OC(C)=O)cc32)c1
InChIInChI=1S/C18H18NO3S/c1-12-19(11-14-5-4-6-15(9-14)21-3)17-10-16(22-13(2)20)7-8-18(17)23-12/h4-10H,11H2,1-3H3/q+1
InChIKeyWMXLJAVKOYVISK-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.48
Rot. Bonds4

About [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate

[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate (PubChem CID 68879317) has the molecular formula C18H18NO3S+ and a molecular weight of 328.41 g/mol. Its IUPAC name is [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate.

Molecular Properties

Compound Name[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
PubChem CID68879317
Molecular FormulaC18H18NO3S+
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate
SMILESCOc1cccc(C[n+]2c(C)sc3ccc(OC(C)=O)cc32)c1
InChIInChI=1S/C18H18NO3S/c1-12-19(11-14-5-4-6-15(9-14)21-3)17-10-16(22-13(2)20)7-8-18(17)23-12/h4-10H,11H2,1-3H3/q+1
InChIKeyWMXLJAVKOYVISK-UHFFFAOYSA-N
XLogP3.48
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 793048
(3-propylphenyl) acetate
CID 44589271
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
[3-(6-methoxynaphthalen-2-yl)phenyl] acetate
CID 57307184
1-(3,5-dimethylthiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 81156989
1-(3-methoxyphenyl)-3-(2-methylphenyl)propan-2-one
CID 61263840
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561
1-(3,5-difluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 62620261

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate?
The IUPAC name of [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate (CID 68879317) is [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate.
What is the SMILES notation for [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate?
The canonical SMILES for [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate is COc1cccc(C[n+]2c(C)sc3ccc(OC(C)=O)cc32)c1.
What is the InChIKey of [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate?
The InChIKey is WMXLJAVKOYVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO3S/c1-12-19(11-14-5-4-6-15(9-14)21-3)17-10-16(22-13(2)20)7-8-18(17)23-12/h4-10H,11H2,1-3H3/q+1.
What are the key properties of [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate?
[3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxyphenyl)methyl]-2-methyl-1,3-benzothiazol-3-ium-5-yl] acetate is sourced from PubChem (CID 68879317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).