[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate

C22H26NO4S+ — CID 101476444

IUPAC[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(CCc2sc3ccccc3[n+]2C)cc1OC
InChIInChI=1S/C22H26NO4S/c1-5-8-21(24)27-22-17(25-3)13-15(14-18(22)26-4)11-12-20-23(2)16-9-6-7-10-19(16)28-20/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/q+1
InChIKeyPWFFKGYSGLSJOL-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.23
Rot. Bonds8

About [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate

[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate (PubChem CID 101476444) has the molecular formula C22H26NO4S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate
PubChem CID101476444
Molecular FormulaC22H26NO4S+
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(CCc2sc3ccccc3[n+]2C)cc1OC
InChIInChI=1S/C22H26NO4S/c1-5-8-21(24)27-22-17(25-3)13-15(14-18(22)26-4)11-12-20-23(2)16-9-6-7-10-19(16)28-20/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/q+1
InChIKeyPWFFKGYSGLSJOL-UHFFFAOYSA-N
XLogP4.23
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
CID 174384590
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
phenyl butanoate
CID 20354
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
phenyl butanoate;zirconium
CID 175596905
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 34189686

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate?
The IUPAC name of [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate (CID 101476444) is [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate.
What is the SMILES notation for [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate?
The canonical SMILES for [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate is CCCC(=O)Oc1c(OC)cc(CCc2sc3ccccc3[n+]2C)cc1OC.
What is the InChIKey of [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate?
The InChIKey is PWFFKGYSGLSJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO4S/c1-5-8-21(24)27-22-17(25-3)13-15(14-18(22)26-4)11-12-20-23(2)16-9-6-7-10-19(16)28-20/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3/q+1.
What are the key properties of [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate?
[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate has a molecular weight of 400.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate is sourced from PubChem (CID 101476444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).