(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

C21H18N2O5S2 — CID 55404502

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2nc(CC(=O)OCc3cc(-c4cccs4)on3)cs2)cc1OC
InChIInChI=1S/C21H18N2O5S2/c1-25-16-6-5-13(8-17(16)26-2)21-22-15(12-30-21)10-20(24)27-11-14-9-18(28-23-14)19-4-3-7-29-19/h3-9,12H,10-11H2,1-2H3
InChIKeyGQOKABGESNIVBL-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.83
Rot. Bonds8

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55404502) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID55404502
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCOc1ccc(-c2nc(CC(=O)OCc3cc(-c4cccs4)on3)cs2)cc1OC
InChIInChI=1S/C21H18N2O5S2/c1-25-16-6-5-13(8-17(16)26-2)21-22-15(12-30-21)10-20(24)27-11-14-9-18(28-23-14)19-4-3-7-29-19/h3-9,12H,10-11H2,1-2H3
InChIKeyGQOKABGESNIVBL-UHFFFAOYSA-N
XLogP4.83
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2,5-dimethoxyphenyl)methyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 39966951
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-methylphenyl)acetate
CID 8972367
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55391458
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916597
pyridin-2-ylmethyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 43021631
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133
(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 26881766
(4-acetylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 8764004
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46626982

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55404502) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is COc1ccc(-c2nc(CC(=O)OCc3cc(-c4cccs4)on3)cs2)cc1OC.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is GQOKABGESNIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-25-16-6-5-13(8-17(16)26-2)21-22-15(12-30-21)10-20(24)27-11-14-9-18(28-23-14)19-4-3-7-29-19/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 442.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55404502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).