[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

C19H20NO4S+ — CID 122705085

IUPAC[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2scc[n+]2C)cc1
InChIInChI=1S/C19H20NO4S/c1-14(2)19(22)23-12-10-18(21)24-16-7-4-15(5-8-16)6-9-17-20(3)11-13-25-17/h4-9,11,13H,1,10,12H2,2-3H3/q+1
InChIKeyWKSXMYLDWFXUJL-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.16
Rot. Bonds7

About [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 122705085) has the molecular formula C19H20NO4S+ and a molecular weight of 358.44 g/mol. Its IUPAC name is [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID122705085
Molecular FormulaC19H20NO4S+
Molecular Weight358.44 g/mol
Exact Mass358.11
IUPAC Name[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2scc[n+]2C)cc1
InChIInChI=1S/C19H20NO4S/c1-14(2)19(22)23-12-10-18(21)24-16-7-4-15(5-8-16)6-9-17-20(3)11-13-25-17/h4-9,11,13H,1,10,12H2,2-3H3/q+1
InChIKeyWKSXMYLDWFXUJL-UHFFFAOYSA-N
XLogP3.16
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
CID 141454761
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 171768459
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 122705085) is [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1ccc(C=Cc2scc[n+]2C)cc1.
What is the InChIKey of [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is WKSXMYLDWFXUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO4S/c1-14(2)19(22)23-12-10-18(21)24-16-7-4-15(5-8-16)6-9-17-20(3)11-13-25-17/h4-9,11,13H,1,10,12H2,2-3H3/q+1.
What are the key properties of [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 358.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122705085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).