[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate

C26H26NO6S+ — CID 176592755

IUPAC[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(OC(=O)C[n+]2ccsc2)cc1
InChIInChI=1S/C26H25NO6S/c1-17(2)4-10-20-22(29)14-23(32-3)25(26(20)31)21(28)11-7-18-5-8-19(9-6-18)33-24(30)15-27-12-13-34-16-27/h4-9,11-14,16H,10,15H2,1-3H3,(H-,28,29,31)/p+1/b11-7+
InChIKeyAXOATKYUHILPEE-YRNVUSSQSA-O
MW480.56 g/mol
LogP4.47
Rot. Bonds9

About [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate

[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 176592755) has the molecular formula C26H26NO6S+ and a molecular weight of 480.56 g/mol. Its IUPAC name is [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Name[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
PubChem CID176592755
Molecular FormulaC26H26NO6S+
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(OC(=O)C[n+]2ccsc2)cc1
InChIInChI=1S/C26H25NO6S/c1-17(2)4-10-20-22(29)14-23(32-3)25(26(20)31)21(28)11-7-18-5-8-19(9-6-18)33-24(30)15-27-12-13-34-16-27/h4-9,11-14,16H,10,15H2,1-3H3,(H-,28,29,31)/p+1/b11-7+
InChIKeyAXOATKYUHILPEE-YRNVUSSQSA-O
XLogP4.47
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate 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

(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
CID 140706144
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
CID 155533262
[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate
CID 102395038
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate (CID 176592755) is [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(OC(=O)C[n+]2ccsc2)cc1.
What is the InChIKey of [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is AXOATKYUHILPEE-YRNVUSSQSA-O. The full InChI is InChI=1S/C26H25NO6S/c1-17(2)4-10-20-22(29)14-23(32-3)25(26(20)31)21(28)11-7-18-5-8-19(9-6-18)33-24(30)15-27-12-13-34-16-27/h4-9,11-14,16H,10,15H2,1-3H3,(H-,28,29,31)/p+1/b11-7+.
What are the key properties of [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate?
[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 480.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 176592755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).