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

C21H21NO4S — CID 26881766

IUPAC(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H21NO4S/c1-4-14-5-8-17(9-6-14)26-20(23)12-16-13-27-21(22-16)15-7-10-18(24-2)19(11-15)25-3/h5-11,13H,4,12H2,1-3H3
InChIKeyXTUDIPQNMZWSFI-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.54
Rot. Bonds7

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

(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 26881766) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID26881766
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H21NO4S/c1-4-14-5-8-17(9-6-14)26-20(23)12-16-13-27-21(22-16)15-7-10-18(24-2)19(11-15)25-3/h5-11,13H,4,12H2,1-3H3
InChIKeyXTUDIPQNMZWSFI-UHFFFAOYSA-N
XLogP4.54
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 8764004
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 31011595
methyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxybenzoate
CID 7956863
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
methyl 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]-2-methoxybenzoate
CID 60527853
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
methyl 2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]oxyphenyl]acetate
CID 18273893
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 26881766) is (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is CCc1ccc(OC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is XTUDIPQNMZWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-14-5-8-17(9-6-14)26-20(23)12-16-13-27-21(22-16)15-7-10-18(24-2)19(11-15)25-3/h5-11,13H,4,12H2,1-3H3.
What are the key properties of (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 383.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 26881766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).