(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

C21H19NO5S — CID 8764004

IUPAC(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2nc(CC(=O)Oc3ccc(C(C)=O)cc3)cs2)cc1OC
InChIInChI=1S/C21H19NO5S/c1-13(23)14-4-7-17(8-5-14)27-20(24)11-16-12-28-21(22-16)15-6-9-18(25-2)19(10-15)26-3/h4-10,12H,11H2,1-3H3
InChIKeyAYPCNWDOBKUHMX-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.18
Rot. Bonds7

About (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8764004) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8764004
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2nc(CC(=O)Oc3ccc(C(C)=O)cc3)cs2)cc1OC
InChIInChI=1S/C21H19NO5S/c1-13(23)14-4-7-17(8-5-14)27-20(24)11-16-12-28-21(22-16)15-6-9-18(25-2)19(10-15)26-3/h4-10,12H,11H2,1-3H3
InChIKeyAYPCNWDOBKUHMX-UHFFFAOYSA-N
XLogP4.18
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 26881766
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
(4-acetylphenyl) 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 9191780
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55391458
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
1-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-3-methoxyphenyl]ethanone
CID 112788067
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55404502
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 8764004) is (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is COc1ccc(-c2nc(CC(=O)Oc3ccc(C(C)=O)cc3)cs2)cc1OC.
What is the InChIKey of (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is AYPCNWDOBKUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-13(23)14-4-7-17(8-5-14)27-20(24)11-16-12-28-21(22-16)15-6-9-18(25-2)19(10-15)26-3/h4-10,12H,11H2,1-3H3.
What are the key properties of (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 397.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8764004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).